atom_sequences stringlengths 2 71 | cif_symmetrized stringlengths 700 1.64k | crystal_text_llm stringlengths 38 512 | composition stringlengths 2 13 | slices stringlengths 28 1.4k | cif_p1 stringlengths 605 1.59k | zmatrix stringlengths 2 536 | mbid stringlengths 17 17 | local_env stringlengths 14 1.59k ⌀ | atom_sequences_plusplus stringlengths 25 98 | robocrys_rep stringlengths 203 15k |
|---|---|---|---|---|---|---|---|---|---|---|
Ti Al | data_TiAl
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 2.82
_cell_length_b 2.82
_cell_length_c 4.06
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 123
_chemical_formula_structural TiAl
_chemical_formula_sum 'Ti1 Al1'
_cell_volume 32.42
_cell... | 2.8 2.8 4.1
90 90 90
Ti
0.50 0.50 0.50
Al
0.00 0.00 0.00 | AlTi | Ti Al 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 1 1 + o o 1 1 o + o | data_TiAl
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82
_cell_length_b 2.82
_cell_length_c 4.06
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TiAl
_chemical_formula_sum 'Ti1 Al1'
_cell_volume 32.42
_cell_fo... | Ti
Al 1 2.8 | mb-log-gvrh-00006 | P4/mmm
Al (1a) [Ti@@]123[Ti@]45[Al]673[Al]389%10[Al]%11%122[Ti@]21[Ti@@]14[Al]453[Ti@@]37[Ti]69%12[Ti@@]5%11[Al]821[Ti]%10435
Ti (1d) [Ti]1234[Al@@]56[Al@]73[Ti]389[Al@@]%102[Al@]21[Ti]1%115[Ti]5%1243[Al]38%10[Al@]2%11[Ti]2%123[Al@@]61[Al]7952 | Ti Al 2.82 2.82 4.06 90 90 90 | TiAl is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. Ti(1) is bonded to four equivalent Ti(1) and eight equivalent Al(1) atoms to form TiTi4Al8 cuboctahedra that share corners with twelve equivalent Ti(1)Ti4Al8 cuboctahedra, edges with eight equivalent Ti(1)Ti4Al8 cuboctahedra, edg... |
Mg Mg S S O O O O O O O O | data_MgSO4
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 5.22
_cell_length_b 8.01
_cell_length_c 6.61
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural MgSO4
_chemical_formula_sum 'Mg4 S4 O16'
_cell_volume 276.46
_c... | 4.8 4.8 6.6
90 90 113
Mg
0.00 0.00 0.00
Mg
0.00 0.00 0.50
S
0.35 0.65 0.75
S
0.65 0.35 0.25
O
0.22 0.31 0.75
O
0.78 0.69 0.25
O
0.31 0.22 0.25
O
0.69 0.78 0.75
O
0.25 0.75 0.93
O
0.75 0.25 0.43
O
0.75 0.25 0.07
O
0.25 0.75 0.57 | Mg2O8S2 | Mg Mg S S O O O O O O O O 0 7 - - - 0 5 - - o 0 10 - o o 0 8 o - - 0 4 o o - 0 6 o o o 1 5 - - o 1 7 - - o 1 9 - o o 1 11 o - o 1 6 o o o 1 4 o o o 2 11 o o o 2 8 o o o 2 4 o o o 2 7 o o o 3 6 o o o 3 5 o o o 3 10 o o o 3 9 o o o | data_MgSO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.78
_cell_length_b 4.78
_cell_length_c 6.61
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 113.82
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgSO4
_chemical_formula_sum 'Mg2 S2 O8'
_cell_volume 138.23
_... | Mg
Mg 1 3.3
S 2 3.3 1 120
S 2 3.3 1 60 3 -50
O 3 1.5 2 32 4 -116
O 4 1.5 3 70 5 -180
O 4 1.5 1 32 2 -21
O 3 1.5 5 108 6 -59
O 3 1.5 5 109 8 -118
O 4 1.5 7 109 6 118
O 4 1.5 7 109 6 -118
O 3 1.5 5 109 8 118 | mb-log-gvrh-00010 | Cmcm
Mg (2a) [O][Mg][O].[O].[O].[O].[O]
S (2c) [O]S(=O)(=O)[O]
O (4f) [Mg]O[S]
O (4g) O=S | Mg Mg S S O O O O O O O O 4.78 4.78 6.61 90 90 113 | MgSO4 crystallizes in the orthorhombic Cmcm space group. Mg(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MgO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra and edges with two equivalent Mg(1)O6 octahedra. Both Mg(1)-O(1) bond lengths are 2.06 Å. All Mg(1)-O(2) bond len... |
Cu Cu B B Se Se Se Se | data_CuBSe2
_symmetry_space_group_name_H-M I-42d
_cell_length_a 5.33
_cell_length_b 5.33
_cell_length_c 9.72
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 122
_chemical_formula_structural CuBSe2
_chemical_formula_sum 'Cu4 B4 Se8'
_cell_volume 275.9... | 5.3 5.3 6.2
115 115 89
Cu
0.00 0.00 0.00
Cu
0.25 0.75 0.50
B
0.50 0.50 0.00
B
0.75 0.25 0.50
Se
0.83 0.87 0.25
Se
0.42 0.38 0.25
Se
0.63 0.17 0.75
Se
0.12 0.58 0.75 | B2Cu2Se4 | Cu Cu B B Se Se Se Se 0 4 - - o 0 6 - o - 0 7 o - - 0 5 o o o 1 7 o o o 1 4 - o o 1 5 o o o 1 6 o + o 2 5 o o o 2 7 o o - 2 6 o o - 2 4 o o o 3 6 o o o 3 5 o o o 3 4 o - o 3 7 + o o | data_CuBSe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.33
_cell_length_b 5.33
_cell_length_c 6.15
_cell_angle_alpha 115.69
_cell_angle_beta 115.69
_cell_angle_gamma 89.94
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuBSe2
_chemical_formula_sum 'Cu2 B2 Se4'
_cell_volume 13... | Cu
Cu 1 3.6
B 2 3.6 1 63
B 3 3.6 1 59 2 76
Se 3 2.1 2 89 4 -95
Se 3 2.1 4 31 2 -34
Se 4 2.1 6 110 1 -56
Se 2 2.4 7 56 6 147 | mb-log-gvrh-00040 | I-42d
Cu (2a) [Se][Cu]([Se])([Se])[Se]
B (2b) [Se][B]([Se])([Se])[Se]
Se (4d) [B][Se][B].[Cu].[Cu] | Cu Cu B B Se Se Se Se 5.33 5.33 6.15 115 115 89 | CuBSe4 crystallizes in the tetragonal I-42d space group. Cu(1) is bonded to four equivalent Se(1) atoms to form distorted CuSe4 tetrahedra that share corners with four equivalent B(1)Se4 tetrahedra. All Cu(1)-Se(1) bond lengths are 2.39 Å. B(1) is bonded to four equivalent Se(1) atoms to form BSe4 tetrahedra that share... |
Er Er Er Er F F F F F F F F F F F F | data_ErF3
_symmetry_space_group_name_H-M Pnma
_cell_length_a 6.13
_cell_length_b 6.85
_cell_length_c 4.74
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 62
_chemical_formula_structural ErF3
_chemical_formula_sum 'Er4 F12'
_cell_volume 199.19
_cell_f... | 4.7 6.1 6.9
90 90 90
Er
0.96 0.64 0.75
Er
0.46 0.86 0.25
Er
0.54 0.14 0.75
Er
0.04 0.36 0.25
F
0.35 0.16 0.44
F
0.85 0.34 0.56
F
0.15 0.66 0.06
F
0.65 0.84 0.94
F
0.63 0.54 0.25
F
0.13 0.96 0.75
F
0.87 0.04 0.25
F
0.37 0.46 0.75
F
0.35 0.16 0.06
F
0.85 0.34 0.94
F
0.15 0.66 0.44
F
0.65 0.84 0.56 | Er4F12 | Er Er Er Er F F F F F F F F F F F F 0 5 o o o 0 13 o o o 0 15 o o o 0 7 o o o 0 11 + o o 0 14 + o o 0 6 + o + 0 9 + o o 1 6 o o o 1 14 o o o 1 12 o + o 1 4 o + o 1 7 o o - 1 15 o o o 1 8 o o o 1 10 o + o 2 9 o - o 2 4 o o o 2 12 o o + 2 11 o o o 2 15 o - o 2 7 o - o 2 5 o o o 2 13 o o o 3 13 - o - 3 10 - o o 3 5 - o o ... | data_ErF3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.74
_cell_length_b 6.13
_cell_length_c 6.85
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErF3
_chemical_formula_sum 'Er4 F12'
_cell_volume 199.19
_cell_f... | Er
Er 1 4.4
Er 1 3.7 2 88
Er 2 3.7 3 51 1 180
F 4 2.3 3 19 2 114
F 1 2.3 3 37 5 -45
F 4 2.3 2 37 5 -147
F 1 2.3 6 126 3 -42
F 2 2.2 6 31 7 -40
F 8 2.9 2 53 1 -161
F 6 2.8 5 62 9 -82
F 3 2.2 6 75 5 -82
F 4 2.3 5 67 11 23
F 1 2.3 3 37 6 -134
F 4 2.3 2 37 7 -134
F 1 2.3 2 19 8 -17 | mb-log-gvrh-00047 | Pnma
Er (4c) F[Er](F)(F)(F)(F)F.[F].[F]
F (4c) F[Er](F)(F)(F)F.F[Er](F)(F)F.[F].[F]
F (8d) F[Er](F)(F)F.F[Er](F)F.F[Er]F.[F] | Er Er Er Er F F F F F F F F F F F F 4.74 6.13 6.85 90 90 90 | ErF3 is Cementite structured and crystallizes in the orthorhombic Pnma space group. Er(1) is bonded in a 8-coordinate geometry to two equivalent F(2) and six equivalent F(1) atoms. There is one shorter (2.12 Å) and one longer (2.23 Å) Er(1)-F(2) bond length. All Er(1)-F(1) bond lengths are 2.31 Å. There are two inequiv... |
Li Li Li Li Pd Pd O O O O O O | data_Li2PdO3
_symmetry_space_group_name_H-M C2/m
_cell_length_a 5.19
_cell_length_b 9.01
_cell_length_c 5.14
_cell_angle_alpha 90.0
_cell_angle_beta 109.29
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural Li2PdO3
_chemical_formula_sum 'Li8 Pd4 O12'
_cell_volume 22... | 5.2 5.2 5.1
80 99 59
Li
0.50 0.50 0.50
Li
0.17 0.17 0.50
Li
0.83 0.83 0.50
Li
0.00 0.00 0.00
Pd
0.33 0.33 0.00
Pd
0.67 0.67 0.00
O
0.27 0.73 0.76
O
0.08 0.58 0.23
O
0.42 0.92 0.23
O
0.92 0.42 0.77
O
0.58 0.08 0.77
O
0.73 0.27 0.24 | Li4O6Pd2 | Li Li Li Li Pd Pd O O O O O O 0 10 o o o 0 7 o o o 0 6 o o o 0 11 o o o 0 9 o o o 0 8 o o o 1 6 o - o 1 11 - o o 1 9 - o o 1 8 o - o 1 10 o o o 1 7 o o o 2 9 o o o 2 8 o o o 2 10 o + o 2 7 + o o 2 6 + o o 2 11 o + o 3 7 o - o 3 10 - o - 3 11 - o o 3 6 o - - 3 8 o - o 3 9 - o - 4 8 o - o 4 9 - o - 4 7 o o o 4 10 o o - 4... | data_Li2PdO3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.2
_cell_length_b 5.2
_cell_length_c 5.14
_cell_angle_alpha 80.5
_cell_angle_beta 99.5
_cell_angle_gamma 59.92
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li2PdO3
_chemical_formula_sum 'Li4 Pd2 O6'
_cell_volume 113.51... | Li
Li 1 3.0
Li 1 3.0 2 180
Li 2 3.0 1 121 3 0
Pd 2 3.0 1 60 4 0
Pd 3 3.0 1 60 5 0
O 1 2.1 2 90 3 -169
O 5 2.0 2 45 1 -58
O 6 2.0 3 45 1 58
O 3 2.1 1 47 7 85
O 2 2.1 1 47 7 -85
O 6 2.0 5 43 1 54 | mb-log-gvrh-00049 | C2/m
Li (1a) [Li][O].[O].[O].[O].[O].[O]
Li (1d) [Li][O].[O].[O].[O].[O].[O]
Pd (2g) [O][Pd]([O])([O])([O])([O])[O]
Li (2h) [Li][O].[O].[O].[O].[O].[O]
O (2i) [Pd]O[Pd].[Li][Li].[Li].[Li]
O (4j) [Li][Pd]O[Pd].[Li][Li].[Li] | Li Li Li Li Pd Pd O O O O O O 5.2 5.2 5.14 80 99 59 | Li2PdO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners wit... |
Rb Lu O O | data_RbLuO2
_symmetry_space_group_name_H-M R-3m
_cell_length_a 3.42
_cell_length_b 3.42
_cell_length_c 19.58
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 166
_chemical_formula_structural RbLuO2
_chemical_formula_sum 'Rb3 Lu3 O6'
_cell_volume 198.... | 6.8 6.8 6.8
29 29 29
Rb
0.00 0.00 0.00
Lu
0.50 0.50 0.50
O
0.78 0.78 0.78
O
0.22 0.22 0.22 | LuO2Rb | Rb Lu O O 0 3 o - o 0 3 - o o 0 3 o o - 0 0 o + - 0 0 + - o 0 0 + o - 0 2 - - o 0 2 o - - 0 2 - o - 1 2 o - o 1 2 - o o 1 2 o o - 1 3 o o + 1 3 + o o 1 3 o + o | data_RbLuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.82
_cell_length_b 6.82
_cell_length_c 6.82
_cell_angle_alpha 29.03
_cell_angle_beta 29.03
_cell_angle_gamma 29.03
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbLuO2
_chemical_formula_sum 'Rb1 Lu1 O2'
_cell_volume 66.0... | Rb
Lu 1 9.8
O 2 5.4 1 180
O 1 4.4 2 0 3 90 | mb-log-gvrh-00052 | R-3m
Rb (1a) [Rb]O[Rb].[Rb]O[Rb].[O][Rb].[O][Rb].[O][Rb].[O]
Lu (1b) [O][Lu]([O])([O])([O])([O])[O]
O (2c) [Lu]O[Lu].[Rb][Rb].[Rb].[Lu] | Rb Lu O O 6.82 6.82 6.82 29 29 29 | RbLuO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Rb(1) is bonded in a 6-coordinate geometry to six equivalent O(1) atoms. All Rb(1)-O(1) bond lengths are 2.97 Å. Lu(1) is bonded to six equivalent O(1) atoms to form edge-sharing LuO6 octahedra. All Lu(1)-O(1) bond lengths are 2.23... |
Nb Nb As As As As | data_NbAs2
_symmetry_space_group_name_H-M C2/m
_cell_length_a 9.45
_cell_length_b 3.42
_cell_length_c 7.88
_cell_angle_alpha 90.0
_cell_angle_beta 119.39
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural NbAs2
_chemical_formula_sum 'Nb4 As8'
_cell_volume 221.94
_ce... | 3.4 5.0 7.1
78 76 70
Nb
0.16 0.88 0.80
Nb
0.84 0.12 0.20
As
0.86 0.75 0.53
As
0.14 0.25 0.47
As
0.59 0.70 0.11
As
0.41 0.30 0.89 | As4Nb2 | Nb Nb As As As As 0 2 - o o 0 2 o o o 0 5 o o o 0 5 - + o 0 5 o + o 0 4 - o + 0 4 o o + 0 1 - + + 0 3 o + o 1 4 o - o 1 4 + - o 1 4 o o o 1 2 o - o 1 5 o o - 1 5 + o - 1 3 o o o 1 3 + o o 2 3 o + o 2 3 + o o 2 3 + + o 4 5 o o - 4 5 + o - 4 5 o + - | data_NbAs2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.42
_cell_length_b 5.03
_cell_length_c 7.13
_cell_angle_alpha 78.79
_cell_angle_beta 76.14
_cell_angle_gamma 70.12
_symmetry_Int_Tables_number 1
_chemical_formula_structural NbAs2
_chemical_formula_sum 'Nb2 As4'
_cell_volume 110.97
_c... | Nb
Nb 1 5.9
As 1 2.7 2 44
As 2 2.7 3 69 1 0
As 2 2.8 3 52 4 96
As 1 2.8 4 52 3 -96 | mb-log-gvrh-00057 | C2/m
As (2i) [As]1[As][Nb]2345[As][Nb]675[As][Nb@@]51[As][As][Nb]184[As]2[Nb]71([As]5)([As]36)[As]8
As (2i) [As][As]1[Nb]2[Nb]1[As][Nb][As]2
Nb (2i) [As][Nb]12[As][Nb]([As]1)([As]2)([As])([As])[As].[As] | Nb Nb As As As As 3.42 5.03 7.13 78 76 70 | NbAs2 crystallizes in the monoclinic C2/m space group. Nb(1) is bonded in a 8-coordinate geometry to three equivalent As(2) and five equivalent As(1) atoms. There are two shorter (2.66 Å) and one longer (2.70 Å) Nb(1)-As(2) bond length. There are two shorter (2.71 Å) and three longer (2.78 Å) Nb(1)-As(1) bond lengths. ... |
Ag Ag Ag Ag S S | data_Ag2S
_symmetry_space_group_name_H-M P2_1
_cell_length_a 4.35
_cell_length_b 5.9
_cell_length_c 5.91
_cell_angle_alpha 90.0
_cell_angle_beta 104.95
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 4
_chemical_formula_structural Ag2S
_chemical_formula_sum 'Ag4 S2'
_cell_volume 146.38
_cell_fo... | 4.3 5.9 6.4
90 116 90
Ag
0.91 0.45 0.01
Ag
0.09 0.95 0.99
Ag
0.47 0.52 0.49
Ag
0.53 0.02 0.51
S
0.51 0.77 0.80
S
0.49 0.27 0.20 | Ag4S2 | Ag Ag Ag Ag S S 0 5 o o o 0 5 + o o 0 4 o o - 0 2 o o - 0 2 + o o 0 1 + - - 0 1 + o - 1 4 - o o 1 4 o o o 1 3 - + o 1 3 o + + 1 5 o + + 2 5 o o o 2 3 o o o 2 3 o + o 2 4 o o o 3 4 o - o 3 5 o o o | data_Ag2S
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35
_cell_length_b 5.9
_cell_length_c 6.37
_cell_angle_alpha 90.0
_cell_angle_beta 116.28
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ag2S
_chemical_formula_sum 'Ag4 S2'
_cell_volume 146.38
_cell_f... | Ag
Ag 1 9.0
Ag 1 4.3 2 14
Ag 3 3.0 1 83 2 -171
S 3 2.4 2 22 4 -108
S 4 2.4 3 53 1 -24 | mb-log-gvrh-00071 | P2_1
Ag (2a) [Ag]1[S]2[Ag]341([Ag]2)[Ag][S]4[Ag]3
Ag (2a) [Ag][S@@]1[Ag][Ag]231([S])[Ag][S@@]3[Ag]2
S (2a) [Ag][S]123[Ag]4[Ag]2[Ag]1[Ag]34 | Ag Ag Ag Ag S S 4.35 5.9 6.37 90 116 90 | Ag2S crystallizes in the monoclinic P2_1 space group. There are two inequivalent Ag sites. In the first Ag site, Ag(1) is bonded in a linear geometry to two equivalent S(1) atoms. There is one shorter (2.40 Å) and one longer (2.41 Å) Ag(1)-S(1) bond length. In the second Ag site, Ag(2) is bonded in a 3-coordinate geome... |
Sr Sr Zn Zn Si Si | data_SrZnSi
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 4.32
_cell_length_b 4.32
_cell_length_c 9.01
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural SrZnSi
_chemical_formula_sum 'Sr2 Zn2 Si2'
_cell_volume ... | 4.3 4.3 9.0
90 90 120
Sr
0.00 0.00 0.50
Sr
0.00 0.00 0.00
Zn
0.33 0.67 0.25
Zn
0.67 0.33 0.75
Si
0.67 0.33 0.25
Si
0.33 0.67 0.75 | Si2Sr2Zn2 | Sr Sr Zn Zn Si Si 0 2 - - o 0 2 o - o 0 2 o o o 0 5 - - o 0 5 o - o 0 5 o o o 0 4 - o o 0 4 - - o 0 4 o o o 0 3 - o o 0 3 - - o 0 3 o o o 1 5 - - - 1 5 o - - 1 5 o o - 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o - 1 3 - - - 1 3 o o - 1 4 - o o 1 4 - - o 1 4 o o o 2 4 - o o 2 4 o o o 2 4 o + o 3 5 o o o 3 5 o - o 3 5 + o o | data_SrZnSi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.32
_cell_length_b 4.32
_cell_length_c 9.01
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrZnSi
_chemical_formula_sum 'Sr2 Zn2 Si2'
_cell_volume 145.3... | Sr
Sr 1 4.5
Zn 1 3.4 2 48
Zn 1 3.4 3 100 2 139
Si 3 2.5 1 68 2 -69
Si 4 2.5 1 68 3 70 | mb-log-gvrh-00077 | P6_3/mmc
Sr (2a) [Zn]1=[Si][Zn]=[Si][Zn]=[Si]1.[Sr][Si]1=[Zn][Si]=[Zn][Si]=[Zn]1
Zn (2c) [Sr][Si]1([Sr])([Sr])[Sr][Si@]23[Zn]1[Si]([Sr]2)[Sr]3
Si (2d) [Sr][Zn]1([Sr])[Sr][Zn@]23[Si@]1([Sr])[Zn]([Sr]2)[Sr]3 | Sr Sr Zn Zn Si Si 4.32 4.32 9.01 90 90 120 | Sr(ZnSi)3 crystallizes in the hexagonal P6_3/mmc space group. Sr(1) is bonded to six equivalent Zn(1) and six equivalent Si(1) atoms to form face-sharing SrZn6Si6 cuboctahedra. All Sr(1)-Zn(1) bond lengths are 3.34 Å. All Sr(1)-Si(1) bond lengths are 3.34 Å. Zn(1) is bonded in a 2-coordinate geometry to two equivalent ... |
Ba Ba Ba Na Na Na Bi Bi Bi | data_BaNaBi
_symmetry_space_group_name_H-M P-62m
_cell_length_a 8.74
_cell_length_b 8.74
_cell_length_c 5.17
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 189
_chemical_formula_structural BaNaBi
_chemical_formula_sum 'Ba3 Na3 Bi3'
_cell_volume 342... | 8.7 8.7 5.2
90 90 119
Ba
0.42 0.00 0.00
Ba
0.58 0.58 0.00
Ba
0.00 0.42 0.00
Na
0.76 0.00 0.50
Na
0.00 0.76 0.50
Na
0.24 0.24 0.50
Bi
0.00 0.00 0.00
Bi
0.33 0.67 0.50
Bi
0.67 0.33 0.50 | Ba3Bi3Na3 | Ba Ba Ba Na Na Na Bi Bi Bi 0 4 o - - 0 4 o - o 0 2 o - o 0 2 + o o 0 5 o o - 0 5 o o o 0 6 o o o 0 1 o o o 0 1 o - o 0 7 o - - 0 7 o - o 0 8 o o - 0 8 o o o 0 3 o o - 0 3 o o o 1 5 o o - 1 5 o o o 1 2 o o o 1 2 + o o 1 3 o + - 1 3 o + o 1 7 o o - 1 7 o o o 1 8 o o - 1 8 o o o 1 4 + o - 1 4 + o o 1 6 + + o 2 8 - o - 2 8... | data_BaNaBi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.74
_cell_length_b 8.74
_cell_length_c 5.17
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaNaBi
_chemical_formula_sum 'Ba3 Na3 Bi3'
_cell_volume 342.0... | Ba
Ba 1 4.5
Ba 2 4.5 1 88
Na 1 4.0 2 101 3 -138
Na 3 4.0 2 101 1 138
Na 2 4.0 1 57 3 51
Bi 6 3.3 1 58 3 40
Bi 5 3.4 6 30 2 -41
Bi 4 3.4 6 30 2 41 | mb-log-gvrh-00090 | P-62m
Bi (1a) [Na][Bi]([Na])[Na].[Na][Na].[Na][Ba].[Ba].[Ba]
Bi (2d) [Na][Bi]([Na])[Na].[Ba][Ba][Ba].[Ba][Ba].[Ba]
Ba (3f) [Na][Bi]([Na])[Na].[Na][Bi].[Na][Bi].[Ba][Bi].[Na].[Bi]
Na (3g) [Ba][Bi]([Ba])[Ba].[Na][Bi][Ba][Bi]([Ba][Bi]([Na])[Na])[Ba] | Ba Ba Ba Na Na Na Bi Bi Bi 8.74 8.74 5.17 90 90 120 | Na3Ba3Bi7 crystallizes in the hexagonal P-62m space group. Na(1) is bonded to two equivalent Bi(1) and two equivalent Bi(2) atoms to form a mixture of distorted edge and corner-sharing NaBi4 tetrahedra. Both Na(1)-Bi(1) bond lengths are 3.35 Å. Both Na(1)-Bi(2) bond lengths are 3.33 Å. Ba(1) is bonded in a 5-coordinate... |
K K K K Ag Ag Sb Sb | data_K2AgSb
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 10.61
_cell_length_b 8.38
_cell_length_c 6.36
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural K2AgSb
_chemical_formula_sum 'K8 Ag4 Sb4'
_cell_volume 565.26... | 6.4 6.8 6.8
103 90 90
K
0.25 0.68 0.02
K
0.75 0.32 0.98
K
0.25 0.02 0.68
K
0.75 0.98 0.32
Ag
0.00 0.50 0.50
Ag
0.50 0.50 0.50
Sb
0.25 0.23 0.23
Sb
0.75 0.77 0.77 | Ag2K4Sb2 | K K K K Ag Ag Sb Sb 0 2 o o - 0 2 o + - 0 2 o + o 0 4 o o - 0 4 o o o 0 6 o o o 0 6 o + o 0 1 - o - 0 1 o o - 0 7 - o - 0 7 o o - 0 3 - o o 0 3 o o o 0 5 o o - 0 5 o o o 1 2 o o o 1 2 + o o 1 7 o - o 1 7 o o o 1 3 o - o 1 3 o - + 1 3 o o + 1 6 o o + 1 6 + o + 1 5 o o o 1 5 o o + 1 4 + o o 1 4 + o + 2 4 o - o 2 4 o o o ... | data_K2AgSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.36
_cell_length_b 6.76
_cell_length_c 6.76
_cell_angle_alpha 103.42
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2AgSb
_chemical_formula_sum 'K4 Ag2 Sb2'
_cell_volume 282.6... | K
K 1 8.0
K 2 4.0 1 60
K 1 4.0 2 60 3 180
Ag 1 4.0 3 30 4 -104
Ag 5 3.2 2 38 3 -119
Sb 6 2.7 5 54 3 70
Sb 6 2.7 2 61 4 -19 | mb-log-gvrh-00097 | Cmcm
Ag (2b) [Sb]1[Ag][Ag]21[Sb][Ag]2.[K][K].[K][K]
Sb (2c) [K][Sb]1[Ag][Ag]1.[K][K].[K][K].[K][K].[K]
K (4g) [K][Sb]1[Ag][Ag]1.[K][Sb]([Ag]=[Ag][Sb]([K])[K])[K].[K][Sb][K].[K] | K K K K Ag Ag Sb Sb 6.36 6.76 6.76 103 90 90 | K2AgSb crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 6-coordinate geometry to four equivalent Ag(1) and four equivalent Sb(1) atoms. There are two shorter (3.79 Å) and two longer (4.05 Å) K(1)-Ag(1) bond lengths. There are a spread of K(1)-Sb(1) bond distances ranging from 3.64-3.72 Å. Ag(1) is... |
Na Na Na Na Al Al Al Al O O O O O O O O | data_NaAlO2
_symmetry_space_group_name_H-M Pna2_1
_cell_length_a 5.46
_cell_length_b 7.06
_cell_length_c 5.29
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 33
_chemical_formula_structural NaAlO2
_chemical_formula_sum 'Na4 Al4 O8'
_cell_volume 204.0... | 5.3 5.5 7.1
90 90 90
Na
0.49 0.43 0.12
Na
0.99 0.07 0.62
Na
0.99 0.57 0.88
Na
0.49 0.93 0.38
Al
0.00 0.56 0.37
Al
0.50 0.44 0.63
Al
0.50 0.94 0.87
Al
0.00 0.06 0.13
O
0.93 0.87 0.33
O
0.43 0.13 0.67
O
0.43 0.63 0.83
O
0.93 0.37 0.17
O
0.33 0.53 0.42
O
0.33 0.03 0.08
O
0.83 0.97 0.92
O
0.83 0.47 0.58 | Al4Na4O8 | Na Na Na Na Al Al Al Al O O O O O O O O 0 13 o o o 0 10 o o - 0 12 o o o 0 11 o o o 1 8 o - o 1 14 o - o 1 15 o o o 1 9 + o o 2 15 o o o 2 11 o o + 2 14 o o o 2 10 + o o 3 12 o o o 3 13 o + o 3 9 o + o 3 8 o o o 4 11 - o o 4 15 - o o 4 8 - o o 4 12 o o o 5 9 o o o 5 12 o o o 5 10 o o o 5 15 o o o 6 10 o o o 6 9 o + o 6... | data_NaAlO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29
_cell_length_b 5.46
_cell_length_c 7.06
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAlO2
_chemical_formula_sum 'Na4 Al4 O8'
_cell_volume 204.02
... | Na
Na 1 4.8
Na 2 3.3 1 94
Na 1 3.3 3 54 2 180
Al 1 3.2 4 61 2 100
Al 3 3.2 4 41 5 11
Al 6 3.2 3 61 4 -57
Al 5 3.2 1 61 6 -113
O 4 2.4 1 79 6 92
O 6 1.8 2 65 5 70
O 6 1.8 7 25 10 13
O 1 2.4 9 53 2 -50
O 6 1.8 5 24 1 24
O 8 1.8 1 44 13 -130
O 7 1.8 3 44 11 177
O 6 1.8 3 46 2 -53 | mb-log-gvrh-00098 | Pna2_1
O (4a) [Al]O[Al].[Na][Na]
O (4a) [Na][Al]O[Al][Na]
Al (4a) [O][Al]([O])([O])[O]
Na (4a) [O][Na].[O].[O].[O].[O] | Na Na Na Na Al Al Al Al O O O O O O O O 5.29 5.46 7.06 90 90 90 | NaAlO2 crystallizes in the orthorhombic Pna2_1 space group. Na(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form NaO4 tetrahedra that share corners with four equivalent Na(1)O4 tetrahedra and corners with eight equivalent Al(1)O4 tetrahedra. There is one shorter (2.35 Å) and one longer (2.36 Å) ... |
Ba Ba Ba Al Al Sn Sn | data_Ba3(AlSn)2
_symmetry_space_group_name_H-M Immm
_cell_length_a 4.63
_cell_length_b 5.28
_cell_length_c 20.85
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 71
_chemical_formula_structural Ba3(AlSn)2
_chemical_formula_sum 'Ba6 Al4 Sn4'
_cell_volume... | 4.6 5.3 11.0
103 102 89
Ba
0.50 0.00 0.00
Ba
0.82 0.82 0.64
Ba
0.18 0.18 0.36
Al
0.94 0.44 0.88
Al
0.06 0.56 0.12
Sn
0.36 0.36 0.73
Sn
0.64 0.64 0.27 | Al2Ba3Sn2 | Ba Ba Ba Al Al Sn Sn 0 5 o - - 0 5 o o - 0 3 - - - 0 3 - o - 0 3 o - - 0 3 o o - 0 1 - - - 0 1 o - - 0 4 o - o 0 4 o o o 0 4 + - o 0 4 + o o 0 2 o o o 0 2 + o o 0 6 o - o 0 6 o o o 1 6 o o o 1 5 o o o 1 5 o + o 1 5 + o o 1 5 + + o 1 3 o o o 1 3 o + o 2 4 o - o 2 4 o o o 2 6 - - o 2 6 - o o 2 6 o - o 2 6 o o o 2 5 o o o... | data_Ba3(AlSn)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.63
_cell_length_b 5.28
_cell_length_c 11.0
_cell_angle_alpha 103.88
_cell_angle_beta 102.15
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3(AlSn)2
_chemical_formula_sum 'Ba3 Al2 Sn2'
_cell_vol... | Ba
Ba 1 7.1
Ba 1 4.4 2 38
Al 2 3.6 3 91 1 -127
Al 3 3.6 1 54 2 79
Sn 4 2.8 2 67 3 -33
Sn 5 2.8 3 67 2 33 | mb-log-gvrh-00102 | Immm
Ba (1b) [Ba]1[Al]2[Al][Sn@]34[Ba][Sn@@]5([Al]1[Al][Sn@]1([Ba][Sn@]2([Al]=[Al]4)[Ba]1)[Al]=[Al]5)[Ba]3
Ba (2i) [Al]1[Sn][Ba][Sn]2([Ba][Sn]1)[Ba][Sn]1[Al][Sn]([Ba]2)[Ba]1
Sn (2i) [Ba][Ba][Al]123[Ba][Sn@@]43[Al]([Ba]1)([Ba]2)([Ba]4)[Ba]
Al (2j) [Al][Al]([Sn])[Sn] | Ba Ba Ba Al Al Sn Sn 4.63 5.28 11.0 103 102 90 | Ba3(AlSn)2 crystallizes in the orthorhombic Immm space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 7-coordinate geometry to two equivalent Al(1) and five equivalent Sn(1) atoms. Both Ba(1)-Al(1) bond lengths are 3.64 Å. There are four shorter (3.61 Å) and one longer (3.75 Å) B... |
K K K K Na Na Al Al P P P P | data_K2NaAlP2
_symmetry_space_group_name_H-M Ibam
_cell_length_a 6.67
_cell_length_b 14.7
_cell_length_c 6.32
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 72
_chemical_formula_structural K2NaAlP2
_chemical_formula_sum 'K8 Na4 Al4 P8'
_cell_volume ... | 6.3 6.7 8.7
112 111 90
K
0.82 0.08 0.65
K
0.18 0.92 0.35
K
0.68 0.43 0.35
K
0.32 0.57 0.65
Na
0.25 0.50 0.00
Na
0.75 0.50 0.00
Al
0.75 0.00 0.00
Al
0.25 0.00 0.00
P
0.09 0.29 0.18
P
0.59 0.89 0.18
P
0.41 0.11 0.82
P
0.91 0.71 0.82 | Al2K4Na2P4 | K K K K Na Na Al Al P P P P 0 9 o - o 0 2 o - o 0 2 o o o 0 1 o - o 0 1 + - o 0 6 o o + 0 11 o o o 0 11 o - o 0 5 o o + 0 10 o o o 0 10 + o o 0 7 + o + 0 8 + o + 0 4 + o + 1 9 - o o 1 9 o o o 1 5 - o o 1 11 - o - 1 8 o + o 1 8 o o o 1 6 - + o 1 4 o o o 1 3 o o o 1 3 o + o 1 7 o + o 1 10 o + o 2 7 o o o 2 10 o o - 2 8 o... | data_K2NaAlP2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.32
_cell_length_b 6.67
_cell_length_c 8.67
_cell_angle_alpha 112.62
_cell_angle_beta 111.38
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2NaAlP2
_chemical_formula_sum 'K4 Na2 Al2 P4'
_cell_volum... | K
K 1 7.6
K 1 4.0 2 28
K 3 3.8 2 56 1 0
Na 2 3.4 3 49 4 -133
Na 5 3.2 3 63 2 126
Al 6 3.3 3 62 5 -106
Al 7 3.2 5 47 3 91
P 8 2.5 5 58 3 81
P 5 2.9 6 57 2 24
P 1 3.4 4 56 9 -113
P 4 3.4 3 56 1 69 | mb-log-gvrh-00117 | Ibam
Al (2a) [P][Al]([P])([P])[P]
Na (2b) [Na]P([Al]P([K])[Na])[K].[K][P][Al]P([K])[Na]
K (4j) [K]P([K])[K].[Na][P][Al][P]([Al][P][Na])([K])[K].[P]
P (4j) [K][Al](P([K])([Al])([Na])[Na])[K].[K] | K K K K Na Na Al Al P P P P 6.32 6.67 8.67 112 111 90 | K2NaAlP2 crystallizes in the orthorhombic Ibam space group. K(1) is bonded in a 4-coordinate geometry to four equivalent P(1) atoms. There are a spread of K(1)-P(1) bond distances ranging from 3.34-3.45 Å. Na(1) is bonded in a 4-coordinate geometry to four equivalent P(1) atoms. All Na(1)-P(1) bond lengths are 2.87 Å. ... |
K Y O O | data_KYO2
_symmetry_space_group_name_H-M R-3m
_cell_length_a 3.49
_cell_length_b 3.49
_cell_length_c 18.8
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 166
_chemical_formula_structural KYO2
_chemical_formula_sum 'K3 Y3 O6'
_cell_volume 198.41
_cel... | 6.6 6.6 6.6
30 30 30
K
0.00 0.00 0.00
Y
0.50 0.50 0.50
O
0.23 0.23 0.23
O
0.77 0.77 0.77 | KO2Y | K Y O O 0 2 o - o 0 2 - o o 0 2 o o - 0 3 - - o 0 3 o - - 0 3 - o - 1 3 o - o 1 3 - o o 1 3 o o - 1 2 o o + 1 2 + o o 1 2 o + o | data_KYO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.58
_cell_length_b 6.58
_cell_length_c 6.58
_cell_angle_alpha 30.76
_cell_angle_beta 30.76
_cell_angle_gamma 30.76
_symmetry_Int_Tables_number 1
_chemical_formula_structural KYO2
_chemical_formula_sum 'K1 Y1 O2'
_cell_volume 66.14
_cel... | K
Y 1 9.4
O 1 4.3 2 0
O 2 5.1 3 180 1 90 | mb-log-gvrh-00120 | R-3m
K (1a) [K]O[K].[K]O[K].[O][K].[O][K].[O][K].[O]
Y (1b) [O][Y]([O])([O])([O])([O])[O]
O (2c) [Y]O[Y].[K][K].[K].[Y] | K Y O O 6.58 6.58 6.58 30 30 30 | KYO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. K(1) is bonded to six equivalent O(1) atoms to form distorted KO6 octahedra that share corners with six equivalent Y(1)O6 octahedra, edges with six equivalent K(1)O6 octahedra, and edges with six equivalent Y(1)O6 octahedra. The corn... |
B As O O O O | data_BAsO4
_symmetry_space_group_name_H-M I-4
_cell_length_a 4.59
_cell_length_b 4.59
_cell_length_c 6.88
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 82
_chemical_formula_structural BAsO4
_chemical_formula_sum 'B2 As2 O8'
_cell_volume 144.65
_cel... | 4.6 4.6 4.7
119 119 90
B
0.25 0.75 0.50
As
0.00 0.00 0.00
O
0.14 0.71 0.73
O
0.29 0.41 0.27
O
0.59 0.02 0.73
O
0.98 0.86 0.27 | AsBO4 | B As O O O O 0 2 o o o 0 5 - o o 0 3 o o o 0 4 o + o 1 4 - o - 1 2 o - - 1 5 - - o 1 3 o o o | data_BAsO4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59
_cell_length_b 4.59
_cell_length_c 4.73
_cell_angle_alpha 119.02
_cell_angle_beta 119.02
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural BAsO4
_chemical_formula_sum 'B1 As1 O4'
_cell_volume 72.32
... | B
As 1 2.9
O 1 1.5 2 87
O 1 1.5 2 29 3 136
O 2 3.1 4 79 3 -78
O 4 3.8 1 92 2 163 | mb-log-gvrh-00124 | I-4
As (1a) [O][As]([O])[O].[O]
B (1d) [O][B]([O])([O])[O]
O (4g) [B]O[As] | B As O O O O 4.59 4.59 4.73 119 119 90 | BAsO4 crystallizes in the tetragonal I-4 space group. B(1) is bonded to four equivalent O(1) atoms to form BO4 tetrahedra that share corners with four equivalent As(1)O4 tetrahedra. All B(1)-O(1) bond lengths are 1.50 Å. As(1) is bonded to four equivalent O(1) atoms to form AsO4 tetrahedra that share corners with four ... |
Rb Rb Au Au S S | data_RbAuS
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 6.74
_cell_length_b 8.16
_cell_length_c 7.1
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural RbAuS
_chemical_formula_sum 'Rb4 Au4 S4'
_cell_volume 390.68
_ce... | 5.3 5.3 7.1
90 90 100
Rb
0.62 0.38 0.25
Rb
0.38 0.62 0.75
Au
0.00 0.00 0.00
Au
0.00 0.00 0.50
S
0.19 0.81 0.25
S
0.81 0.19 0.75 | Au2Rb2S2 | Rb Rb Au Au S S 0 2 o o o 0 2 + o o 0 2 + + o 0 3 o o o 0 3 + o o 0 3 + + o 0 4 o - o 0 4 o o o 0 4 + o o 0 1 o o - 0 1 o o o 0 5 o o - 0 5 o o o 1 3 o o o 1 3 o + o 1 3 + + o 1 2 o o + 1 2 o + + 1 2 + + + 1 5 - o o 1 5 o o o 1 5 o + o 1 4 o o o 1 4 o o + 2 5 - o - 2 4 o - o 3 5 - o o 3 4 o - o | data_RbAuS
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.29
_cell_length_b 5.29
_cell_length_c 7.1
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 100.88
_symmetry_Int_Tables_number 1
_chemical_formula_structural RbAuS
_chemical_formula_sum 'Rb2 Au2 S2'
_cell_volume 195.34
_... | Rb
Rb 1 4.1
Au 1 3.9 2 105
Au 3 3.5 1 63 2 -30
S 1 3.6 2 60 3 62
S 2 3.6 1 60 4 90 | mb-log-gvrh-00126 | Cmcm
Au (2a) [S][Au][S]
S (2c) [Au]S[Au]
Rb (2c) [Rb][S]([Au])[Au].[Rb]S[Au].[Rb]S[Au].[Au]S[Au].[S] | Rb Rb Au Au S S 5.29 5.29 7.1 90 90 100 | RbAuS crystallizes in the orthorhombic Cmcm space group. Rb(1) is bonded in a 5-coordinate geometry to six equivalent Au(1) and five equivalent S(1) atoms. There are two shorter (3.57 Å) and four longer (3.93 Å) Rb(1)-Au(1) bond lengths. There are a spread of Rb(1)-S(1) bond distances ranging from 3.42-3.87 Å. Au(1) is... |
Ca Ca Ca Ca Ca Ca As As As As As As | data_CaAs
_symmetry_space_group_name_H-M P-62m
_cell_length_a 7.92
_cell_length_b 7.92
_cell_length_c 5.92
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 189
_chemical_formula_structural CaAs
_chemical_formula_sum 'Ca6 As6'
_cell_volume 321.32
_cel... | 7.9 7.9 5.9
90 90 119
Ca
0.32 0.00 0.00
Ca
0.68 0.68 0.00
Ca
0.00 0.32 0.00
Ca
0.65 0.00 0.50
Ca
0.35 0.35 0.50
Ca
0.00 0.65 0.50
As
0.00 0.00 0.29
As
0.00 0.00 0.71
As
0.33 0.67 0.22
As
0.33 0.67 0.78
As
0.67 0.33 0.78
As
0.67 0.33 0.22 | As6Ca6 | Ca Ca Ca Ca Ca Ca As As As As As As 0 7 o o - 0 6 o o o 0 9 o - - 0 8 o - o 0 10 o o - 0 11 o o o 1 9 o o - 1 8 o o o 1 10 o o - 1 11 o o o 1 7 + + - 1 6 + + o 2 10 - o - 2 11 - o o 2 7 o o - 2 6 o o o 2 9 o o - 2 8 o o o 3 8 o - o 3 9 o - o 3 11 o o o 3 10 o o o 3 6 + o o 3 7 + o o 4 6 o o o 4 7 o o o 4 8 o o o 4 9 o ... | data_CaAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.92
_cell_length_b 7.92
_cell_length_c 5.92
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaAs
_chemical_formula_sum 'Ca6 As6'
_cell_volume 321.32
_cell_... | Ca
Ca 1 4.7
Ca 1 4.3 2 62
Ca 1 4.0 2 88 3 -132
Ca 2 4.0 1 54 3 68
Ca 3 4.0 5 68 2 -105
As 3 3.0 1 44 5 -64
As 7 2.5 5 65 1 133
As 2 3.0 3 39 5 -69
As 5 3.1 6 43 9 104
As 5 3.1 4 43 10 4
As 2 3.0 1 39 5 69 | mb-log-gvrh-00139 | P-62m
As (2e) [Ca][As]1[Ca][As]([Ca]1)[As]([Ca])[Ca].[Ca]
Ca (3f) [As]1[As][Ca]1.[As][As].[As].[As]
Ca (3g) [As]1[As][Ca]1.[As].[As].[As].[As]
As (4h) [Ca][As]1[Ca][Ca][As]2[As]([Ca][Ca]1)[Ca]2 | Ca Ca Ca Ca Ca Ca As As As As As As 7.92 7.92 5.92 90 90 120 | Ca3As7 crystallizes in the hexagonal P-62m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 6-coordinate geometry to two equivalent As(2) and four equivalent As(1) atoms. Both Ca(1)-As(2) bond lengths are 3.06 Å. All Ca(1)-As(1) bond lengths are 2.96 Å. In the second Ca site,... |
Ba Ba Ba Ba Ba Ba Na Na N N | data_Ba3NaN
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 8.52
_cell_length_b 8.52
_cell_length_c 7.0
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural Ba3NaN
_chemical_formula_sum 'Ba6 Na2 N2'
_cell_volume 44... | 8.5 8.5 7.0
90 90 119
Ba
0.86 0.71 0.25
Ba
0.71 0.86 0.75
Ba
0.86 0.14 0.25
Ba
0.14 0.86 0.75
Ba
0.14 0.29 0.75
Ba
0.29 0.14 0.25
Na
0.67 0.33 0.75
Na
0.33 0.67 0.25
N
0.00 0.00 0.50
N
0.00 0.00 0.00 | Ba6N2Na2 | Ba Ba Ba Ba Ba Ba Na Na N N 0 9 + + o 0 8 + + o 0 6 o o o 0 6 o o - 0 7 + o o 0 7 o o o 1 8 + + o 1 9 + + + 1 6 o o o 1 6 o + o 1 7 o o + 1 7 o o o 2 9 + o o 2 8 + o o 2 6 o o o 2 6 o o - 2 7 + o o 2 7 o - o 3 8 o + o 3 9 o + + 3 6 o + o 3 6 - o o 3 7 o o + 3 7 o o o 4 8 o o o 4 9 o o + 4 6 o o o 4 6 - o o 4 7 o o + 4 ... | data_Ba3NaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.52
_cell_length_b 8.52
_cell_length_c 7.0
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba3NaN
_chemical_formula_sum 'Ba6 Na2 N2'
_cell_volume 440.35
... | Ba
Ba 1 4.1
Ba 1 4.8 2 117
Ba 2 4.8 1 117 3 -112
Ba 2 4.8 4 60 1 -73
Ba 5 4.1 3 35 1 89
Na 5 4.3 2 55 6 59
Na 1 4.3 6 55 2 -59
N 6 2.8 5 42 7 129
N 6 2.8 9 79 8 -93 | mb-log-gvrh-00141 | P6_3/mmc
N (2a) [Ba]1[Ba][N]21[Ba][Ba]2.[Ba].[Ba]
Na (2c) [Ba]1[Ba][Ba]1.[Ba][Ba][Ba][Ba].[Ba][Ba][Ba][Ba].[Na].[Ba]
Ba (6h) [N][Ba][N] | Ba Ba Ba Ba Ba Ba Na Na N N 8.52 8.52 7.0 90 90 120 | (Na)3NBa6 crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two Na clusters and one NBa6 ribbon oriented in the (np.int64(0), np.int64(0), np.int64(1)) direction. In each Na cluster, Na(1) is bonded in a 2-coordinate geometry to two equivalent Na(1) atoms. Both Na(1)-N... |
Tl Sb F F F F F F | data_TlSbF6
_symmetry_space_group_name_H-M R-3m
_cell_length_a 7.95
_cell_length_b 7.95
_cell_length_c 8.02
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 166
_chemical_formula_structural TlSbF6
_chemical_formula_sum 'Tl3 Sb3 F18'
_cell_volume 439.... | 5.3 5.3 5.3
96 96 96
Tl
0.00 0.00 0.00
Sb
0.50 0.50 0.50
F
0.75 0.75 0.42
F
0.75 0.42 0.75
F
0.25 0.58 0.25
F
0.25 0.25 0.58
F
0.58 0.25 0.25
F
0.42 0.75 0.75 | F6SbTl | Tl Sb F F F F F F 0 7 - - - 0 7 o - - 0 3 - - - 0 3 - o - 0 2 - - - 0 2 - - o 0 6 - o o 0 6 o o o 0 4 o - o 0 4 o o o 0 5 o o - 0 5 o o o 1 5 o o o 1 4 o o o 1 7 o o o 1 6 o o o 1 3 o o o 1 2 o o o | data_TlSbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.31
_cell_length_b 5.31
_cell_length_c 5.31
_cell_angle_alpha 96.9
_cell_angle_beta 96.9
_cell_angle_gamma 96.9
_symmetry_Int_Tables_number 1
_chemical_formula_structural TlSbF6
_chemical_formula_sum 'Tl1 Sb1 F6'
_cell_volume 146.46
... | Tl
Sb 1 4.0
F 2 1.9 1 126
F 2 1.9 3 89 1 136
F 2 1.9 3 91 1 -44
F 2 1.9 5 89 4 -6
F 2 1.9 5 89 6 89
F 2 1.9 4 89 3 -89 | mb-log-gvrh-00142 | R-3m
Tl (1a) [F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[Tl]
Sb (1b) F[Sb](F)F.[F].[F].[F]
F (6h) F[Sb](F)F | Tl Sb F F F F F F 5.31 5.31 5.31 96 96 96 | TlSbF12 is Indium-derived structured and crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of three SbF12 clusters and three Tl clusters. In each SbF12 cluster, Sb(1) is bonded in a cuboctahedral geometry to twelve equivalent F(1) atoms. All Sb(1)-F(1) bond lengths are 1.92 Å... |
Ba Ti F F F F F F | data_BaTiF6
_symmetry_space_group_name_H-M R-3m
_cell_length_a 7.54
_cell_length_b 7.54
_cell_length_c 7.35
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 166
_chemical_formula_structural BaTiF6
_chemical_formula_sum 'Ba3 Ti3 F18'
_cell_volume 361.... | 5.0 5.0 5.0
97 97 97
Ba
0.00 0.00 0.00
Ti
0.50 0.50 0.50
F
0.42 0.77 0.77
F
0.77 0.77 0.42
F
0.58 0.23 0.23
F
0.23 0.58 0.23
F
0.23 0.23 0.58
F
0.77 0.42 0.77 | BaF6Ti | Ba Ti F F F F F F 0 7 - - - 0 7 - o - 0 3 - - - 0 3 - - o 0 2 - - - 0 2 o - - 0 4 - o o 0 4 o o o 0 5 o - o 0 5 o o o 0 6 o o - 0 6 o o o 1 6 o o o 1 5 o o o 1 2 o o o 1 4 o o o 1 7 o o o 1 3 o o o | data_BaTiF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.99
_cell_length_b 4.99
_cell_length_c 4.99
_cell_angle_alpha 97.96
_cell_angle_beta 97.96
_cell_angle_gamma 97.96
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaTiF6
_chemical_formula_sum 'Ba1 Ti1 F6'
_cell_volume 120.... | Ba
Ti 1 3.7
F 2 1.9 1 127
F 2 1.9 3 87 1 136
F 2 1.9 4 93 1 44
F 2 1.9 5 87 4 92
F 2 1.9 5 87 6 88
F 2 1.9 3 87 4 88 | mb-log-gvrh-00156 | R-3m
Ba (1a) F[Ba]F.[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]
Ti (1b) F[Ti](F)(F)(F)(F)F
F (6h) F[Ti](F)F | Ba Ti F F F F F F 4.99 4.99 4.99 97 97 97 | BaTiF6 crystallizes in the trigonal R-3m space group. Ba(1) is bonded to twelve equivalent F(1) atoms to form BaF12 cuboctahedra that share corners with six equivalent Ti(1)F6 octahedra, edges with six equivalent Ba(1)F12 cuboctahedra, and faces with two equivalent Ti(1)F6 octahedra. The corner-sharing octahedral tilt ... |
Ba Sn F F F F F F | data_BaSnF6
_symmetry_space_group_name_H-M R-3
_cell_length_a 7.61
_cell_length_b 7.61
_cell_length_c 7.54
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 148
_chemical_formula_structural BaSnF6
_chemical_formula_sum 'Ba3 Sn3 F18'
_cell_volume 377.9... | 5.1 5.1 5.1
97 97 97
Ba
0.00 0.00 0.00
Sn
0.50 0.50 0.50
F
0.43 0.82 0.75
F
0.82 0.75 0.43
F
0.25 0.57 0.18
F
0.18 0.25 0.57
F
0.57 0.18 0.25
F
0.75 0.43 0.82 | BaF6Sn | Ba Sn F F F F F F 0 7 - - - 0 7 - o - 0 3 - - - 0 3 - - o 0 2 - - - 0 2 o - - 0 6 - o o 0 6 o o o 0 4 o - o 0 4 o o o 0 5 o o - 0 5 o o o 1 5 o o o 1 4 o o o 1 2 o o o 1 6 o o o 1 7 o o o 1 3 o o o | data_BaSnF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.06
_cell_length_b 5.06
_cell_length_c 5.06
_cell_angle_alpha 97.47
_cell_angle_beta 97.47
_cell_angle_gamma 97.47
_symmetry_Int_Tables_number 1
_chemical_formula_structural BaSnF6
_chemical_formula_sum 'Ba1 Sn1 F6'
_cell_volume 125.... | Ba
Sn 1 3.8
F 2 2.0 1 128
F 2 2.0 3 86 1 137
F 2 2.0 3 94 4 -94
F 2 2.0 5 86 3 94
F 2 2.0 5 86 6 86
F 2 2.0 3 86 4 86 | mb-log-gvrh-00157 | R-3
Ba (1a) F[Ba]F.[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]
Sn (1b) F[Sn](F)(F)F.[F].[F]
F (6f) F[Sn](F)F | Ba Sn F F F F F F 5.06 5.06 5.06 97 97 97 | BaSnF6 crystallizes in the trigonal R-3 space group. Ba(1) is bonded to twelve equivalent F(1) atoms to form BaF12 cuboctahedra that share corners with six equivalent Sn(1)F6 octahedra, edges with six equivalent Ba(1)F12 cuboctahedra, and faces with two equivalent Sn(1)F6 octahedra. The corner-sharing octahedral tilt a... |
Na Na Na Na Li Li Li Li Te Te Te Te | data_NaLiTe
_symmetry_space_group_name_H-M Pnma
_cell_length_a 7.74
_cell_length_b 4.61
_cell_length_c 8.37
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 62
_chemical_formula_structural NaLiTe
_chemical_formula_sum 'Na4 Li4 Te4'
_cell_volume 298.27... | 4.6 7.7 8.4
90 90 90
Na
0.75 0.48 0.68
Na
0.25 0.02 0.18
Na
0.75 0.98 0.82
Na
0.25 0.52 0.32
Li
0.25 0.64 0.93
Li
0.25 0.14 0.57
Li
0.75 0.36 0.07
Li
0.75 0.86 0.43
Te
0.25 0.78 0.61
Te
0.25 0.28 0.89
Te
0.75 0.72 0.11
Te
0.75 0.22 0.39 | Li4Na4Te4 | Na Na Na Na Li Li Li Li Te Te Te Te 0 5 o o o 0 5 + o o 0 9 o o o 0 9 + o o 0 8 o o o 0 8 + o o 0 3 o o o 0 3 + o o 0 4 o o o 0 4 + o o 0 11 o o o 0 6 o o + 0 7 o o o 1 10 - - o 1 10 o - o 1 2 - - - 1 2 o - - 1 7 - - o 1 7 o - o 1 6 - o o 1 6 o o o 1 11 - o o 1 11 o o o 1 4 o - - 1 9 o o - 1 5 o o o 2 8 o o o 2 8 + o o... | data_NaLiTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61
_cell_length_b 7.74
_cell_length_c 8.37
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaLiTe
_chemical_formula_sum 'Na4 Li4 Te4'
_cell_volume 298.27... | Na
Na 1 6.0
Na 1 4.0 2 141
Na 1 3.9 2 41 3 0
Li 1 3.3 3 59 4 -88
Li 2 3.4 4 57 1 37
Li 4 3.3 2 59 6 125
Li 3 3.4 1 57 4 -37
Te 8 2.8 5 28 4 53
Te 5 2.9 6 32 1 -111
Te 7 2.9 8 32 4 111
Te 6 2.8 7 28 1 -53 | mb-log-gvrh-00159 | Pnma
Te (4c) [Li][Te][Li].[Li][Na].[Li][Na].[Na].[Na].[Na]
Na (4c) [Li][Te][Li].[Li][Te][Li].[Li][Te].[Li][Te].[Na][Te].[Na].[Na]
Li (4c) [Li][Te][Li].[Na][Te][Na].[Li][Te].[Na][Te].[Na].[Na].[Na] | Na Na Na Na Li Li Li Li Te Te Te Te 4.61 7.74 8.37 90 90 90 | NaLiTe crystallizes in the orthorhombic Pnma space group. Na(1) is bonded in a 5-coordinate geometry to five equivalent Te(1) atoms. There are a spread of Na(1)-Te(1) bond distances ranging from 3.15-3.32 Å. Li(1) is bonded to four equivalent Te(1) atoms to form a mixture of edge and corner-sharing LiTe4 tetrahedra. Th... |
Na Na Na Na Cu Cu P P | data_Na2CuP
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 8.69
_cell_length_b 6.94
_cell_length_c 5.25
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural Na2CuP
_chemical_formula_sum 'Na8 Cu4 P4'
_cell_volume 316.62
... | 5.2 5.6 5.6
102 90 90
Na
0.25 0.68 0.03
Na
0.75 0.32 0.97
Na
0.25 0.03 0.68
Na
0.75 0.97 0.32
Cu
0.50 0.50 0.50
Cu
0.00 0.50 0.50
P
0.75 0.76 0.76
P
0.25 0.24 0.24 | Cu2Na4P2 | Na Na Na Na Cu Cu P P 0 5 o o - 0 5 o o o 0 1 - o - 0 1 o o - 0 6 - o - 0 6 o o - 0 3 - o o 0 3 o o o 0 4 o o - 0 4 o o o 0 2 o o - 0 2 o + - 0 2 o + o 0 7 o o o 0 7 o + o 1 2 o o o 1 2 + o o 1 7 o o + 1 7 + o + 1 4 o o o 1 4 o o + 1 6 o - o 1 6 o o o 1 3 o - o 1 3 o - + 1 3 o o + 1 5 + o o 1 5 + o + 2 5 o - o 2 5 o o ... | data_Na2CuP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25
_cell_length_b 5.56
_cell_length_c 5.56
_cell_angle_alpha 102.76
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na2CuP
_chemical_formula_sum 'Na4 Cu2 P2'
_cell_volume 158.3... | Na
Na 1 6.6
Na 2 3.3 1 60
Na 1 3.3 2 60 3 180
Cu 1 3.3 2 0 4 -10
Cu 5 2.6 1 66 3 -41
P 5 2.2 2 61 4 -20
P 5 2.2 6 54 3 71 | mb-log-gvrh-00169 | Cmcm
Cu (2b) [Cu]1[P][Cu]21[Cu][P]2
P (2c) [Na][Cu]1[Cu]P1[Na].[Na][Na].[Na][Na].[Na][Na]
Na (4g) [Na]P([Cu]=[Cu]P([Na])[Na])[Na].[Cu][Cu]P([Na])[Na].[Na][P][Na] | Na Na Na Na Cu Cu P P 5.25 5.56 5.56 102 90 90 | Na2CuP crystallizes in the orthorhombic Cmcm space group. Na(1) is bonded in a 4-coordinate geometry to four equivalent P(1) atoms. There are a spread of Na(1)-P(1) bond distances ranging from 2.99-3.09 Å. Cu(1) is bonded in a distorted linear geometry to two equivalent P(1) atoms. Both Cu(1)-P(1) bond lengths are 2.23... |
K K Au Au Au | data_K2Au3
_symmetry_space_group_name_H-M Immm
_cell_length_a 4.97
_cell_length_b 5.61
_cell_length_c 10.21
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 71
_chemical_formula_structural K2Au3
_chemical_formula_sum 'K4 Au6'
_cell_volume 284.22
_cell... | 5.0 5.6 6.3
116 113 89
K
0.19 0.69 0.39
K
0.81 0.31 0.61
Au
0.00 0.00 0.00
Au
0.50 0.25 1.00
Au
0.50 0.75 0.00 | Au3K2 | K K Au Au Au 0 2 o o o 0 2 o + o 0 2 o + + 0 2 + + + 0 3 - o - 0 3 o o - 0 3 o + o 0 1 - o - 0 1 - o o 0 1 - + o 0 1 o o o 0 1 o + o 0 4 - o o 0 4 o o o 0 4 o o + 1 2 o o o 1 2 + o o 1 2 + o + 1 2 + + + 1 3 o o - 1 3 o o o 1 3 + o o 1 4 o - o 1 4 o o + 1 4 + o + 2 4 - - o 2 4 o - o 2 3 - o - 2 3 o o - 3 4 o o + 3 4 o -... | data_K2Au3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.97
_cell_length_b 5.61
_cell_length_c 6.33
_cell_angle_alpha 116.32
_cell_angle_beta 113.1
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2Au3
_chemical_formula_sum 'K2 Au3'
_cell_volume 142.11
_ce... | K
K 1 3.9
Au 1 3.4 2 65
Au 2 3.5 1 90 3 -90
Au 1 3.5 3 90 2 90 | mb-log-gvrh-00172 | Immm
Au (1b) [K][Au]1[Au]([Au]21([K])([K])[Au]([Au]2([K])[K])[K])([K])[K]
Au (2g) [K][Au]1([K])[Au]2([Au]1([Au]2([K])[K])[K])([K])[Au]
K (2i) [K][Au]1=[Au]([K])[Au]=[Au][Au]=[Au]1[K].[K][Au]1[Au]2[Au]1([Au]2[K])[K] | K K Au Au Au 4.97 5.61 6.33 116 113 90 | K2Au3 crystallizes in the orthorhombic Immm space group. K(1) is bonded in a 8-coordinate geometry to four equivalent Au(2) and six equivalent Au(1) atoms. There are two shorter (3.41 Å) and two longer (4.02 Å) K(1)-Au(2) bond lengths. There are four shorter (3.45 Å) and two longer (3.46 Å) K(1)-Au(1) bond lengths. The... |
Ba P P Pd Pd | data_Ba(PPd)2
_symmetry_space_group_name_H-M P4/mmm
_cell_length_a 4.31
_cell_length_b 4.31
_cell_length_c 5.73
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 123
_chemical_formula_structural Ba(PPd)2
_chemical_formula_sum 'Ba1 P2 Pd2'
_cell_volume ... | 4.3 4.3 5.7
90 90 90
Ba
0.00 0.00 0.00
P
0.50 0.50 0.71
P
0.50 0.50 0.29
Pd
0.50 0.00 0.50
Pd
0.00 0.50 0.50 | BaP2Pd2 | Ba P P Pd Pd 0 1 - - - 0 1 - o - 0 1 o - - 0 1 o o - 0 2 - - o 0 2 - o o 0 2 o - o 0 2 o o o 0 3 - o - 0 3 - o o 0 3 o o - 0 3 o o o 0 4 o - - 0 4 o - o 0 4 o o - 0 4 o o o 1 4 o o o 1 4 + o o 1 3 o o o 1 3 o + o 1 2 o o o 2 4 o o o 2 4 + o o 2 3 o o o 2 3 o + o | data_Ba(PPd)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.31
_cell_length_b 4.31
_cell_length_c 5.73
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ba(PPd)2
_chemical_formula_sum 'Ba1 P2 Pd2'
_cell_volume 106... | Ba
P 1 5.1
P 2 2.4 1 37
Pd 2 2.5 3 61 1 45
Pd 2 2.5 3 61 4 -90 | mb-log-gvrh-00173 | P4/mmm
Ba (1a) [P]1[Pd@]23[Pd@@]41[P][Pd@]14[Pd@@]3([P]2)[P]1.[Ba]1P2[Pd@@]34[Pd@@]52P1[Pd@@]15[Pd@@]4([P]3)[P]1
Pd (2e) [Pd]1[P@]23[P@]41[Pd]2[Pd]1234[Pd]3[P@@]41[P@@]23[Pd]4
P (2h) [Pd@@]123[Pd@]45P672[Pd@@]21P346[Pd@]572.[P] | Ba P P Pd Pd 4.31 4.31 5.73 90 90 90 | Ba(PdP)2 crystallizes in the tetragonal P4/mmm space group. Ba(1) is bonded in a 16-coordinate geometry to eight equivalent Pd(1) and eight equivalent P(1) atoms. All Ba(1)-Pd(1) bond lengths are 3.59 Å. All Ba(1)-P(1) bond lengths are 3.47 Å. Pd(1) is bonded to four equivalent Ba(1), four equivalent Pd(1), and four eq... |
Zr Zr Zr As As As Ru Ru Ru | data_ZrAsRu
_symmetry_space_group_name_H-M P-62m
_cell_length_a 6.64
_cell_length_b 6.64
_cell_length_c 3.94
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 189
_chemical_formula_structural ZrAsRu
_chemical_formula_sum 'Zr3 As3 Ru3'
_cell_volume 150... | 6.6 6.6 3.9
90 90 120
Zr
0.42 0.42 0.50
Zr
0.58 0.00 0.50
Zr
0.00 0.58 0.50
As
0.00 0.00 0.50
As
0.67 0.33 0.00
As
0.33 0.67 0.00
Ru
0.00 0.24 0.00
Ru
0.24 0.00 0.00
Ru
0.76 0.76 0.00 | As3Ru3Zr3 | Zr Zr Zr As As As Ru Ru Ru 0 6 o o o 0 6 o o + 0 3 o o o 0 5 o o o 0 5 o o + 0 1 o + o 0 1 o o o 0 2 o o o 0 2 + o o 0 7 o o o 0 7 o o + 0 4 o o o 0 4 o o + 0 8 o o o 0 8 o o + 1 5 o - o 1 5 o - + 1 2 o - o 1 2 + o o 1 7 o o o 1 7 o o + 1 4 o o o 1 4 o o + 1 8 o - o 1 8 o - + 1 6 + o o 1 6 + o + 1 3 + o o 2 4 - o o 2 4... | data_ZrAsRu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.64
_cell_length_b 6.64
_cell_length_c 3.94
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrAsRu
_chemical_formula_sum 'Zr3 As3 Ru3'
_cell_volume 150.6... | Zr
Zr 1 3.5
Zr 1 3.5 2 152
As 1 2.8 2 76 3 0
As 2 2.8 1 52 4 117
As 3 2.8 1 52 5 -25
Ru 4 2.6 6 33 3 92
Ru 4 2.6 5 33 7 79
Ru 5 2.6 6 42 1 -105 | mb-log-gvrh-00179 | P-62m
As (1b) [As]12[Ru]345[Ru@]67[Ru@]83[Zr@]35[Ru]591[Ru]123[Ru@@]9([Zr@]465)[Zr@]781
As (2c) [As]12[Ru]345[Zr]678[Ru]9%102[Zr]236[Zr]364[Ru]4%111[Zr]573[Zr]8%10%11[Zr]9264
Ru (3f) [As]12[Ru]3456[As]7[Zr]891[Zr]127[Zr]2[Ru]7%106([As]3[Ru]35%10([As]47)[Zr]9[Zr]13)[Zr]82
Zr (3g) [Ru]1[Ru]2[As]3[Ru]4[Ru]3[As]3[Zr]56([As... | Zr Zr Zr As As As Ru Ru Ru 6.64 6.64 3.94 90 90 120 | Zr3Ru3As7 crystallizes in the hexagonal P-62m space group. Zr(1) is bonded in a 15-coordinate geometry to six equivalent Ru(1), one As(2), and eight equivalent As(1) atoms. There are two shorter (3.00 Å) and four longer (3.12 Å) Zr(1)-Ru(1) bond lengths. The Zr(1)-As(2) bond length is 2.79 Å. There are four shorter (2.... |
K K Cu Cu Te Te | data_KCuTe
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 4.47
_cell_length_b 4.47
_cell_length_c 10.16
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural KCuTe
_chemical_formula_sum 'K2 Cu2 Te2'
_cell_volume 17... | 4.5 4.5 10.2
90 90 119
K
0.00 0.00 0.00
K
0.00 0.00 0.50
Cu
0.33 0.67 0.75
Cu
0.67 0.33 0.25
Te
0.33 0.67 0.25
Te
0.67 0.33 0.75 | Cu2K2Te2 | K K Cu Cu Te Te 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 5 - o - 0 5 - - - 0 5 o o - 0 3 - o o 0 3 - - o 0 3 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 5 - o o 2 5 o o o 2 5 o + o 3 4 o o o 3 4 o - o 3 4 + o o | data_KCuTe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.47
_cell_length_b 4.47
_cell_length_c 10.16
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural KCuTe
_chemical_formula_sum 'K2 Cu2 Te2'
_cell_volume 175.97
... | K
K 1 5.1
Cu 2 3.6 1 135
Cu 2 3.6 1 45 3 -60
Te 4 2.6 2 69 1 68
Te 3 2.6 2 69 4 -73 | mb-log-gvrh-00180 | P6_3/mmc
K (2a) [Te]1[Cu][Te][Cu][Te][Cu]1.[K][Cu]1[Te][Cu][Te][Cu][Te]1
Te (2c) [Cu][Te][Cu].[Cu]
Cu (2d) [Te][Cu]([Te])[Te] | K K Cu Cu Te Te 4.47 4.47 10.16 90 90 120 | K(CuTe)3 crystallizes in the hexagonal P6_3/mmc space group. K(1) is bonded to six equivalent Cu(1) and six equivalent Te(1) atoms to form face-sharing KCu6Te6 cuboctahedra. All K(1)-Cu(1) bond lengths are 3.60 Å. All K(1)-Te(1) bond lengths are 3.60 Å. Cu(1) is bonded in a 2-coordinate geometry to two equivalent K(1) ... |
P P F F F F F F F F F F | data_PF5
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 5.76
_cell_length_b 5.76
_cell_length_c 6.38
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural PF5
_chemical_formula_sum 'P2 F10'
_cell_volume 182.96
_cel... | 5.8 5.8 6.4
90 90 120
P
0.67 0.33 0.75
P
0.33 0.67 0.25
F
0.82 0.65 0.75
F
0.18 0.82 0.25
F
0.33 0.67 0.50
F
0.67 0.33 0.00
F
0.67 0.33 0.50
F
0.33 0.67 1.00
F
0.18 0.35 0.25
F
0.82 0.18 0.75
F
0.35 0.18 0.75
F
0.65 0.82 0.25 | F10P2 | P P F F F F F F F F F F 0 10 o o o 0 9 o o o 0 6 o o o 0 5 o o + 0 2 o o o 1 3 o o o 1 8 o o o 1 7 o o - 1 11 o o o 1 4 o o o | data_PF5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.76
_cell_length_b 5.76
_cell_length_c 6.38
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural PF5
_chemical_formula_sum 'P2 F10'
_cell_volume 182.96
_cell_for... | P
P 1 4.6
F 1 1.6 2 69
F 2 1.6 3 126 1 127
F 2 1.6 4 90 3 23
F 2 3.7 5 115 1 0
F 1 1.6 3 90 6 0
F 5 3.2 3 61 1 91
F 2 1.6 5 90 4 -120
F 1 1.6 7 90 3 -120
F 1 1.6 7 90 10 -120
F 2 1.6 5 90 4 120 | mb-log-gvrh-00185 | P6_3/mmc
P (2c) FP(F)(F)(F)F
F (4f) F[P](F)(F)F
F (6h) F[P] | P P F F F F F F F F F F 5.76 5.76 6.38 90 90 120 | PF4 is Indium-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of two PF4 clusters. P(1) is bonded in a 2-coordinate geometry to two equivalent P(1), two equivalent F(1), and two equivalent F(2) atoms. Both P(1)-P(1) bond lengths are 0.06 Å. Both P(1... |
K K Zn Zn As As | data_KZnAs
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 4.27
_cell_length_b 4.27
_cell_length_c 10.41
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural KZnAs
_chemical_formula_sum 'K2 Zn2 As2'
_cell_volume 16... | 4.3 4.3 10.4
90 90 120
K
0.00 0.00 0.00
K
0.00 0.00 0.50
Zn
0.33 0.67 0.75
Zn
0.67 0.33 0.25
As
0.33 0.67 0.25
As
0.67 0.33 0.75 | As2K2Zn2 | K K Zn Zn As As 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 0 + + o 0 0 o + o 0 0 + o o 0 5 - o - 0 5 - - - 0 5 o o - 0 3 - o o 0 3 - - o 0 3 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 1 + + o 1 1 o + o 1 1 + o o 1 3 - o o 1 3 - - o 1 3 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 5 ... | data_KZnAs
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.27
_cell_length_b 4.27
_cell_length_c 10.41
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural KZnAs
_chemical_formula_sum 'K2 Zn2 As2'
_cell_volume 164.53
... | K
K 1 5.2
Zn 2 3.6 1 137
Zn 2 3.6 1 43 3 -60
As 4 2.5 2 70 1 67
As 3 2.5 2 70 4 -74 | mb-log-gvrh-00209 | P6_3/mmc
K (2a) [K][As]1[Zn]([K])[As][Zn]([As][Zn]1[K])([K])[K].[K][Zn]1=[As][Zn]=[As][Zn]=[As]1.[K]
As (2c) [Zn][As]([Zn])[Zn]
Zn (2d) [As][Zn]([As])[As] | K K Zn Zn As As 4.27 4.27 10.41 90 90 120 | K(ZnAs)3 crystallizes in the hexagonal P6_3/mmc space group. K(1) is bonded to six equivalent Zn(1) and six equivalent As(1) atoms to form face-sharing KZn6As6 cuboctahedra. All K(1)-Zn(1) bond lengths are 3.57 Å. All K(1)-As(1) bond lengths are 3.57 Å. Zn(1) is bonded in a 2-coordinate geometry to two equivalent K(1) ... |
Na Na Te Te Au Au | data_NaTeAu
_symmetry_space_group_name_H-M P6_3/mmc
_cell_length_a 4.71
_cell_length_b 4.71
_cell_length_c 8.69
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 194
_chemical_formula_structural NaTeAu
_chemical_formula_sum 'Na2 Te2 Au2'
_cell_volume ... | 4.7 4.7 8.7
90 90 119
Na
0.00 0.00 0.00
Na
0.00 0.00 0.50
Te
0.33 0.67 0.75
Te
0.67 0.33 0.25
Au
0.33 0.67 0.25
Au
0.67 0.33 0.75 | Au2Na2Te2 | Na Na Te Te Au Au 0 2 - - - 0 2 o - - 0 2 o o - 0 4 - - o 0 4 o - o 0 4 o o o 0 5 - o - 0 5 - - - 0 5 o o - 0 3 - o o 0 3 - - o 0 3 o o o 1 4 - - o 1 4 o - o 1 4 o o o 1 2 - - o 1 2 o - o 1 2 o o o 1 3 - o o 1 3 - - o 1 3 o o o 1 5 - o o 1 5 - - o 1 5 o o o 2 5 - o o 2 5 o o o 2 5 o + o 3 4 o o o 3 4 o - o 3 4 + o o | data_NaTeAu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.71
_cell_length_b 4.71
_cell_length_c 8.69
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaTeAu
_chemical_formula_sum 'Na2 Te2 Au2'
_cell_volume 166.8... | Na
Na 1 4.3
Te 2 3.5 1 129
Te 2 3.5 1 51 3 -60
Au 4 2.7 2 67 1 70
Au 3 2.7 2 67 4 -67 | mb-log-gvrh-00214 | P6_3/mmc
Na (2a) [Au]1[Te][Au][Te][Au][Te]1.[Au]1[Te][Au][Te][Au][Te]1.[Na]
Au (2c) [Na][Te][Au]([Te][Na])[Te].[Na].[Na].[Na].[Na]
Te (2d) [Au][Te][Au].[Na].[Na].[Na].[Na].[Na].[Na].[Au] | Na Na Te Te Au Au 4.71 4.71 8.69 90 90 120 | Na(AuTe)3 crystallizes in the hexagonal P6_3/mmc space group. Na(1) is bonded to six equivalent Au(1) and six equivalent Te(1) atoms to form face-sharing NaTe6Au6 cuboctahedra. All Na(1)-Au(1) bond lengths are 3.46 Å. All Na(1)-Te(1) bond lengths are 3.46 Å. Au(1) is bonded in a 2-coordinate geometry to two equivalent ... |
Na Na Al Al Ge Ge | data_NaAlGe
_symmetry_space_group_name_H-M P4/nmm
_cell_length_a 4.17
_cell_length_b 4.17
_cell_length_c 7.47
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 129
_chemical_formula_structural NaAlGe
_chemical_formula_sum 'Na2 Al2 Ge2'
_cell_volume 129... | 4.2 4.2 7.5
90 90 90
Na
0.25 0.25 0.64
Na
0.75 0.75 0.36
Al
0.75 0.25 0.00
Al
0.25 0.75 0.00
Ge
0.25 0.25 0.21
Ge
0.75 0.75 0.79 | Al2Ge2Na2 | Na Na Al Al Ge Ge 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 5 - - o 0 5 - o o 0 5 o - o 0 5 o o o 0 2 - o + 0 2 o o + 0 3 o - + 0 3 o o + 0 4 o o o 1 4 o o o 1 4 o + o 1 4 + o o 1 4 + + o 1 3 o o o 1 3 + o o 1 2 o o o 1 2 o + o 1 5 o o o 2 3 o - o 2 3 o o o 2 3 + - o 2 3 + o o 2 4 o o o 2 4 + o o 2 5 o - - 2 5 o o - 3 ... | data_NaAlGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.17
_cell_length_b 4.17
_cell_length_c 7.47
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaAlGe
_chemical_formula_sum 'Na2 Al2 Ge2'
_cell_volume 129.79... | Na
Na 1 3.6
Al 2 3.4 1 96
Al 3 2.9 2 64 1 93
Ge 3 2.6 4 56 2 71
Ge 1 3.1 2 55 5 -180 | mb-log-gvrh-00216 | P4/nmm
Al (2a) [Na][Ge@]12[Al][Ge]3[Al@@]42[Ge@@]([Al]1)([Na])[Al][Ge]4[Al]3.[Na].[Na]
Ge (2c) [Al][Ge]([Al])([Al])[Al].[Na][Na].[Na].[Na].[Na]
Na (2c) [Na][Ge]([Na])([Na])[Na].[Na][Ge]1[Al][Ge][Al][Ge][Al][Ge][Al]1 | Na Na Al Al Ge Ge 4.17 4.17 7.47 90 90 90 | NaAlGe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. Na(1) is bonded in a 5-coordinate geometry to five equivalent Ge(1) atoms. There are four shorter (3.15 Å) and one longer (3.21 Å) Na(1)-Ge(1) bond length. Al(1) is bonded to four equivalent Ge(1) atoms to form a mixture of distorted... |
Sc Cu | data_ScCu
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.26
_cell_length_b 3.26
_cell_length_c 3.26
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 221
_chemical_formula_structural ScCu
_chemical_formula_sum 'Sc1 Cu1'
_cell_volume 34.5
_cell_f... | 3.3 3.3 3.3
90 90 90
Sc
0.50 0.50 0.50
Cu
0.00 0.00 0.00 | CuSc | Sc Cu 0 1 o o o 0 1 o o + 0 1 o + o 0 1 o + + 0 1 + o o 0 1 + o + 0 1 + + o 0 1 + + + 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + | data_ScCu
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.26
_cell_length_b 3.26
_cell_length_c 3.26
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScCu
_chemical_formula_sum 'Sc1 Cu1'
_cell_volume 34.5
_cell_for... | Sc
Cu 1 2.8 | mb-log-gvrh-00229 | Pm-3m
Cu (1a) [Sc]1234[Sc@@]56[Cu@]71[Sc]1894[Cu@]43[Sc]3%10%11%12[Cu@@]25[Sc]25%133[Cu@@]36[Sc]671[Cu@]18[Sc]784%10[Cu]9%1126[Sc]5317[Cu@]%12%138
Sc (1b) [Cu]12[Sc@]34[Cu]5[Sc@]61[Cu@@]17[Sc@@]85[Cu@@]53[Sc]39%101[Cu@@]14[Sc@@]42[Cu@@]63[Sc@@]27[Cu@@]94[Sc@]51[Cu@]8%102 | Sc Cu 3.26 3.26 3.26 90 90 90 | ScCu is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. Sc(1) is bonded in a body-centered cubic geometry to eight equivalent Cu(1) atoms. All Sc(1)-Cu(1) bond lengths are 2.82 Å. Cu(1) is bonded in a body-centered cubic geometry to eight equivalent Sc(1) atoms. |
Mg Rh | data_MgRh
_symmetry_space_group_name_H-M Pm-3m
_cell_length_a 3.13
_cell_length_b 3.13
_cell_length_c 3.13
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 221
_chemical_formula_structural MgRh
_chemical_formula_sum 'Mg1 Rh1'
_cell_volume 30.56
_cell_... | 3.1 3.1 3.1
90 90 90
Mg
0.00 0.00 0.00
Rh
0.50 0.50 0.50 | MgRh | Mg Rh 0 1 - - - 0 1 - - o 0 1 - o - 0 1 - o o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 0 + o o 0 0 o + o 0 0 o o + 1 1 + o o 1 1 o + o 1 1 o o + | data_MgRh
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.13
_cell_length_b 3.13
_cell_length_c 3.13
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural MgRh
_chemical_formula_sum 'Mg1 Rh1'
_cell_volume 30.56
_cell_fo... | Mg
Rh 1 2.7 | mb-log-gvrh-00231 | Pm-3m
Mg (1a) [Mg]1[Rh]2[Rh]1[Rh]1[Rh]2[Rh]234[Rh]51([Mg]2)[Mg][Rh]1265[Rh]4([Mg]3)([Mg]1)([Mg]2)[Mg]6
Rh (1b) [Rh][Mg][Rh@]12[Mg][Rh]3[Mg][Rh][Mg][Rh][Mg][Rh@@]([Mg]1)([Mg]2)[Mg]3.[Rh] | Mg Rh 3.13 3.13 3.13 90 90 90 | MgRh is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. Mg(1) is bonded in a body-centered cubic geometry to eight equivalent Rh(1) atoms. All Mg(1)-Rh(1) bond lengths are 2.71 Å. Rh(1) is bonded in a body-centered cubic geometry to eight equivalent Mg(1) atoms. |
Li Cu O O | data_LiCuO2
_symmetry_space_group_name_H-M C2/m
_cell_length_a 5.86
_cell_length_b 2.74
_cell_length_c 5.57
_cell_angle_alpha 90.0
_cell_angle_beta 118.92
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural LiCuO2
_chemical_formula_sum 'Li2 Cu2 O4'
_cell_volume 78.15... | 2.7 3.2 5.1
80 74 64
Li
0.00 0.50 0.50
Cu
0.00 0.00 0.00
O
0.58 0.09 0.75
O
0.42 0.91 0.25 | CuLiO2 | Li Cu O O 0 2 - o o 0 2 - + o 0 2 o o o 0 3 - o o 0 3 o - o 0 3 o o o 1 3 - - o 1 3 o - o 1 2 - o - 1 2 o o - | data_LiCuO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.74
_cell_length_b 3.23
_cell_length_c 5.07
_cell_angle_alpha 80.99
_cell_angle_beta 74.34
_cell_angle_gamma 64.99
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiCuO2
_chemical_formula_sum 'Li1 Cu1 O2'
_cell_volume 39.0... | Li
Cu 1 3.2
O 1 2.2 2 115
O 1 2.2 3 101 2 -103 | mb-log-gvrh-00234 | C2/m
Cu (1a) [O][Cu]([O])([O])[O]
Li (1c) [Li][O].[O].[O].[O].[O].[O]
O (2i) [Cu]O[Cu].[Li][Li].[Li] | Li Cu O O 2.74 3.23 5.07 80 74 64 | LiCuO2 crystallizes in the monoclinic C2/m space group. Li(1) is bonded to six equivalent O(1) atoms to form edge-sharing LiO6 octahedra. All Li(1)-O(1) bond lengths are 2.16 Å. Cu(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. All Cu(1)-O(1) bond lengths are 1.85 Å. O(1) is bonded to three ... |
Sr Si Si Au Au | data_Sr(SiAu)2
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 4.46
_cell_length_b 4.46
_cell_length_c 10.22
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 139
_chemical_formula_structural Sr(SiAu)2
_chemical_formula_sum 'Sr2 Si4 Au4'
_cell_volum... | 4.5 4.5 6.0
111 111 89
Sr
0.00 0.00 0.00
Si
0.62 0.62 0.23
Si
0.38 0.38 0.77
Au
0.25 0.75 0.50
Au
0.75 0.25 0.50 | Au2Si2Sr | Sr Si Si Au Au 0 4 - - - 0 4 - o - 0 4 - o o 0 4 o o o 0 3 - - - 0 3 o - - 0 3 o - o 0 3 o o o 0 1 - - - 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 2 - - - 0 2 - o - 0 2 o - - 0 2 o o - 0 2 o o o 1 2 o o - 1 3 o o o 1 3 + o o 1 4 o o o 1 4 o + o 2 3 o - o 2 3 o o o 2 4 - o o 2 4 o o o 3 4 - o o 3 4 - + o 3 4 o o o 3 4 o... | data_Sr(SiAu)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.46
_cell_length_b 4.46
_cell_length_c 6.01
_cell_angle_alpha 111.81
_cell_angle_beta 111.81
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sr(SiAu)2
_chemical_formula_sum 'Sr1 Si2 Au2'
_cell_volum... | Sr
Si 1 3.4
Si 1 3.9 2 69
Au 2 2.6 3 37 1 90
Au 3 2.6 2 37 4 -180 | mb-log-gvrh-00236 | I4/mmm
Sr (1a) [Sr]1[Si@]23[Si]4[Au@]56[Au@@]78[Si@]91[Si]1[Au@@]%10%11[Au@@]2([Au@]23[Si]([Au@@]1%112)[Si]1[Au@]79[Au@@]451)[Si]%10[Si]68
Au (2d) [Sr]1[Si]234[Sr][Si]561[Au]1784[Au]3[Si]38([Au]5)[Sr][Si]7([Au]2)([Au]61)[Sr]3
Si (2e) [Si][Si]123[Au]4[Au]2[Au]1[Au]34 | Sr Si Si Au Au 4.46 4.46 6.01 111 111 90 | SrAu2Si2 crystallizes in the tetragonal I4/mmm space group. Sr(1) is bonded in a 16-coordinate geometry to eight equivalent Au(1) and eight equivalent Si(1) atoms. All Sr(1)-Au(1) bond lengths are 3.39 Å. All Sr(1)-Si(1) bond lengths are 3.38 Å. Au(1) is bonded in a 4-coordinate geometry to four equivalent Sr(1) and fo... |
Ca Ca Ca Ca Ca Ca V V N N N N N N | data_Ca3VN3
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 8.53
_cell_length_b 10.41
_cell_length_c 5.09
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural Ca3VN3
_chemical_formula_sum 'Ca12 V4 N12'
_cell_volume 451.8... | 5.1 6.7 6.7
101 90 90
Ca
0.75 0.83 0.60
Ca
0.25 0.17 0.40
Ca
0.25 0.11 0.89
Ca
0.75 0.89 0.11
Ca
0.25 0.60 0.83
Ca
0.75 0.40 0.17
V
0.25 0.70 0.30
V
0.75 0.30 0.70
N
0.75 0.57 0.82
N
0.25 0.43 0.18
N
0.75 0.13 0.87
N
0.25 0.87 0.13
N
0.75 0.18 0.43
N
0.25 0.82 0.57 | Ca6N6V2 | Ca Ca Ca Ca Ca Ca V V N N N N N N 0 13 o o o 0 13 + o o 0 8 o o o 0 12 o + o 0 10 o + o 1 12 - o o 1 12 o o o 1 11 o - o 1 13 o - o 1 9 o o o 2 10 - o o 2 10 o o o 2 13 o - o 2 11 o - + 2 9 o o + 3 11 o o o 3 11 + o o 3 8 o o - 3 10 o + - 3 12 o + o 4 8 - o o 4 8 o o o 4 9 o o + 4 13 o o o 4 11 o o + 5 9 o o o 5 9 + o ... | data_Ca3VN3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.09
_cell_length_b 6.73
_cell_length_c 6.73
_cell_angle_alpha 101.33
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3VN3
_chemical_formula_sum 'Ca6 V2 N6'
_cell_volume 225.94... | Ca
Ca 1 5.0
Ca 2 3.4 1 91
Ca 1 3.4 2 91 3 180
Ca 3 3.4 1 28 2 -101
Ca 4 3.4 2 28 1 101
V 6 3.2 1 56 4 -71
V 5 3.2 2 56 3 71
N 8 1.8 1 36 5 -65
N 7 1.8 2 36 6 65
N 8 1.8 3 52 9 110
N 7 1.8 4 52 10 -110
N 8 1.8 6 36 2 65
N 7 1.8 5 36 1 -65 | mb-log-gvrh-00237 | Cmcm
N (2c) [Ca][V]([N]([Ca])([Ca])[Ca])[Ca]
Ca (2c) [N][Ca][Ca][N].[N][Ca][N].[N]
V (2c) [N][V](=[N])[N]
N (4g) [Ca][N]([V])([Ca])[Ca]
Ca (4g) [N][Ca][N].[N].[N].[N] | Ca Ca Ca Ca Ca Ca V V N N N N N N 5.09 6.73 6.73 101 90 90 | Ca3VN3 crystallizes in the orthorhombic Cmcm space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded to one N(2) and four equivalent N(1) atoms to form a mixture of distorted edge and corner-sharing CaN5 square pyramids. The Ca(1)-N(2) bond length is 2.48 Å. There are a spread of Ca(1)-N... |
Ca Sb Sb O O O O O O | data_Ca(SbO3)2
_symmetry_space_group_name_H-M P-31m
_cell_length_a 5.32
_cell_length_b 5.32
_cell_length_c 5.11
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 162
_chemical_formula_structural Ca(SbO3)2
_chemical_formula_sum 'Ca1 Sb2 O6'
_cell_volume ... | 5.3 5.3 5.1
90 90 120
Ca
0.00 0.00 0.00
Sb
0.33 0.67 0.50
Sb
0.67 0.33 0.50
O
0.37 0.37 0.72
O
0.63 0.00 0.72
O
0.00 0.63 0.72
O
0.37 0.00 0.28
O
0.00 0.37 0.28
O
0.63 0.63 0.28 | CaO6Sb2 | Ca Sb Sb O O O O O O 0 8 - - o 0 4 - o - 0 7 o o o 0 5 o - - 0 3 o o - 0 6 o o o 1 7 o o o 1 5 o o o 1 6 o + o 1 8 o o o 1 3 o o o 1 4 o + o 2 6 o o o 2 8 o o o 2 3 o o o 2 4 o o o 2 7 + o o 2 5 + o o | data_Ca(SbO3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.32
_cell_length_b 5.32
_cell_length_c 5.11
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(SbO3)2
_chemical_formula_sum 'Ca1 Sb2 O6'
_cell_volume ... | Ca
Sb 1 4.0
Sb 2 3.1 1 67
O 2 2.0 3 41 1 102
O 3 2.0 4 93 2 -173
O 2 2.0 4 93 3 173
O 3 2.0 1 29 5 28
O 2 2.0 1 29 6 -28
O 3 2.0 2 41 4 180 | mb-log-gvrh-00240 | P-31m
Ca (1a) [O][Ca][O].[O].[O].[O].[O]
Sb (2d) [O][Sb]([O])[O].[O].[O].[O]
O (6k) [Sb]O[Sb].[Ca] | Ca Sb Sb O O O O O O 5.32 5.32 5.11 90 90 120 | Ca(SbO)6 crystallizes in the trigonal P-31m space group. Ca(1) is bonded in an octahedral geometry to six equivalent O(1) atoms. All Ca(1)-O(1) bond lengths are 2.43 Å. Sb(1) is bonded in a 2-coordinate geometry to two equivalent Sb(1) and two equivalent O(1) atoms. Both Sb(1)-Sb(1) bond lengths are 0.05 Å. Both Sb(1)-... |
V V V V V V As As C C | data_V3AsC
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 3.12
_cell_length_b 10.16
_cell_length_c 7.69
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural V3AsC
_chemical_formula_sum 'V12 As4 C4'
_cell_volume 243.83
_... | 3.1 5.3 7.7
90 90 107
V
0.13 0.25 0.55
V
0.55 0.09 0.25
V
0.45 0.91 0.75
V
0.13 0.25 0.95
V
0.87 0.75 0.05
V
0.87 0.75 0.45
As
0.24 0.48 0.25
As
0.76 0.52 0.75
C
0.50 0.00 0.50
C
0.50 0.00 0.00 | C2As2V6 | V V V V V V As As C C 0 8 - o o 0 8 o o o 0 6 o o o 0 7 o o o 0 7 - o o 1 9 o o o 1 8 o o o 1 6 + o o 1 6 o o o 2 8 o + o 2 9 o + + 2 7 o o o 2 7 - o o 3 9 - o + 3 9 o o + 3 6 o o + 3 7 o o o 3 7 - o o 4 9 o + o 4 9 + + o 4 6 + o o 4 6 o o o 4 7 o o - 5 8 o + o 5 8 + + o 5 6 + o o 5 6 o o o 5 7 o o o | data_V3AsC
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.12
_cell_length_b 5.32
_cell_length_c 7.69
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 107.06
_symmetry_Int_Tables_number 1
_chemical_formula_structural V3AsC
_chemical_formula_sum 'V6 As2 C2'
_cell_volume 121.91
_... | V
V 1 2.9
V 1 3.7 2 126
V 1 3.1 3 65 2 138
V 2 3.7 1 94 3 -30
V 3 2.9 1 54 5 -23
As 2 2.5 5 44 6 62
As 3 2.5 4 44 1 -62
C 2 2.0 1 45 8 68
C 2 2.0 7 101 5 -62 | mb-log-gvrh-00250 | Cmcm
C (2b) [V]1[V]C2([V]1)[V][V][V]2
As (2c) [As]12[V@]34[V@]51[V@]13[V@]36[V]782[V@@]45[V@@]28[V@@]37[V@]162
V (2c) [C][V]([As])([As])[C]
V (4f) [As][V]123[C][V]([As]3)[V]([C]1)[As]2 | V V V V V V As As C C 3.12 5.32 7.69 90 90 107 | V3AsC crystallizes in the orthorhombic Cmcm space group. There are two inequivalent V sites. In the first V site, V(1) is bonded in a 5-coordinate geometry to two equivalent C(1) and three equivalent As(1) atoms. Both V(1)-C(1) bond lengths are 2.08 Å. All V(1)-As(1) bond lengths are 2.56 Å. In the second V site, V(2) ... |
Yb Yb Yb In In In Ge Ge Au | data_Yb3In3Ge2Au
_symmetry_space_group_name_H-M P-62m
_cell_length_a 7.39
_cell_length_b 7.39
_cell_length_c 4.46
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 189
_chemical_formula_structural Yb3In3Ge2Au
_chemical_formula_sum 'Yb3 In3 Ge2 Au1'
_cel... | 7.4 7.4 4.5
90 90 120
Yb
0.42 0.00 0.50
Yb
1.00 0.42 0.50
Yb
0.58 0.58 0.50
In
0.75 0.00 0.00
In
1.00 0.75 0.00
In
0.25 0.25 0.00
Ge
0.33 0.67 0.00
Ge
0.67 0.33 0.00
Au
1.00 0.00 0.50 | AuGe2In3Yb3 | Yb Yb Yb In In In Ge Ge Au 0 4 - - o 0 4 - - + 0 1 - - o 0 1 o o o 0 5 o o o 0 5 o o + 0 2 o o o 0 2 o - o 0 8 - o o 0 6 o - o 0 6 o - + 0 3 o o o 0 3 o o + 0 7 o o o 0 7 o o + 1 3 o o o 1 3 o o + 1 7 o o o 1 7 o o + 1 4 o o o 1 4 o o + 1 2 o o o 1 2 + o o 1 5 + o o 1 5 + o + 1 8 o o o 1 6 + o o 1 6 + o + 2 5 o o o 2 5... | data_Yb3In3Ge2Au
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.39
_cell_length_b 7.39
_cell_length_c 4.46
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3In3Ge2Au
_chemical_formula_sum 'Yb3 In3 Ge2 Au1'
_cell_... | Yb
Yb 1 3.8
Yb 1 3.8 2 60
In 1 3.3 2 58 3 127
In 2 3.3 3 58 4 87
In 3 3.3 1 58 5 87
Ge 6 2.8 3 61 5 -87
Ge 5 2.8 4 30 6 0
Au 4 2.9 2 57 1 -101 | mb-log-gvrh-00255 | P-62m
Au (1b) [In]12[In]3[In]1[Au]1423[In]2[In]1[In]42.[Yb].[Yb].[Yb]
Ge (2c) [Yb]12[Yb]3[Yb]1[In]1[Ge@]45[In]2[Yb]2[Yb]([In]34)[Yb@]152
In (3f) [Yb]1[Au@]23[Yb][Yb@@]41[Ge@]15[Yb]6[Au]78([In]2[In]37)[In]1[Ge@]14[Yb@]56[Yb]81
Yb (3g) [Yb][Yb]1[Ge@]23[In]4[Yb][Yb]5[Ge@]64[Yb]4783[Ge@]31[In]4[Ge@]58[In]1[In]3[Au]371[In]2... | Yb Yb Yb In In In Ge Ge Au 7.39 7.39 4.46 90 90 120 | Yb3AuIn3Ge6 crystallizes in the hexagonal P-62m space group. Yb(1) is bonded in a 1-coordinate geometry to one Au(1) and six equivalent In(1) atoms. The Yb(1)-Au(1) bond length is 3.10 Å. There are two shorter (3.30 Å) and four longer (3.51 Å) Yb(1)-In(1) bond lengths. Au(1) is bonded in a distorted q6 geometry to thre... |
Cs Cs Nb F F F F F F | data_Cs2NbF6
_symmetry_space_group_name_H-M P-3m1
_cell_length_a 6.53
_cell_length_b 6.53
_cell_length_c 5.03
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 164
_chemical_formula_structural Cs2NbF6
_chemical_formula_sum 'Cs2 Nb1 F6'
_cell_volume 18... | 6.5 6.5 5.0
90 90 120
Cs
0.67 0.33 0.30
Cs
0.33 0.67 0.70
Nb
0.00 0.00 0.00
F
0.85 0.15 0.79
F
0.85 0.69 0.79
F
0.31 0.15 0.79
F
0.15 0.85 0.21
F
0.15 0.31 0.21
F
0.69 0.85 0.21 | Cs2F6Nb | Cs Cs Nb F F F F F F 0 7 o o o 0 7 + o o 0 5 o o - 0 5 o o o 0 6 o - o 0 6 + o o 0 8 o o o 0 8 o - o 0 4 o o - 0 4 o o o 0 3 o o - 0 3 o o o 1 3 - o o 1 3 o + o 1 6 o o o 1 6 o o + 1 5 o + o 1 5 o o o 1 4 - o o 1 4 o o o 1 7 o o o 1 7 o o + 1 8 o o o 1 8 o o + 2 4 - - - 2 8 - - o 2 3 - o - 2 6 o - o 2 5 o o - 2 7 o o o... | data_Cs2NbF6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53
_cell_length_b 6.53
_cell_length_c 5.03
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2NbF6
_chemical_formula_sum 'Cs2 Nb1 F6'
_cell_volume 185.... | Cs
Cs 1 4.3
Nb 1 4.1 2 76
F 1 3.2 2 102 3 -124
F 1 3.2 2 50 4 -46
F 1 3.2 2 50 5 92
F 2 3.2 3 73 1 122
F 3 2.0 2 12 1 -87
F 2 3.2 1 50 5 88 | mb-log-gvrh-00257 | P-3m1
Nb (1a) F[Nb](F)(F)(F)(F)F
Cs (2d) F[Cs].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F].[F]
F (6i) F[Nb](F)F | Cs Cs Nb F F F F F F 6.53 6.53 5.03 90 90 120 | (Cs)6NbF12 crystallizes in the trigonal P-3m1 space group. The structure is zero-dimensional and consists of two Cs clusters and one NbF12 cluster. In each Cs cluster, Cs(1) is bonded in a 2-coordinate geometry to two equivalent Cs(1) atoms. Both Cs(1)-Cs(1) bond lengths are 0.07 Å. In the NbF12 cluster, Nb(1) is bonde... |
P P P P P P P P Pt Pt Pt Pt | data_P2Pt
_symmetry_space_group_name_H-M Pa-3
_cell_length_a 5.75
_cell_length_b 5.75
_cell_length_c 5.75
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 205
_chemical_formula_structural P2Pt
_chemical_formula_sum 'P8 Pt4'
_cell_volume 190.58
_cell_f... | 5.8 5.8 5.8
90 90 90
P
0.39 0.39 0.39
P
0.11 0.61 0.89
P
0.89 0.11 0.61
P
0.61 0.89 0.11
P
0.61 0.61 0.61
P
0.89 0.39 0.11
P
0.11 0.89 0.39
P
0.39 0.11 0.89
Pt
0.00 0.00 0.00
Pt
0.50 0.00 0.50
Pt
0.50 0.50 0.00
Pt
0.00 0.50 0.50 | P8Pt4 | P P P P P P P P Pt Pt Pt Pt 0 11 o o o 0 9 o o o 0 10 o o o 0 4 o o o 1 11 o o o 1 5 - o + 1 8 o + + 1 10 o o + 2 9 o o o 2 6 + - o 2 8 + o + 2 11 + o o 3 10 o o o 3 7 o + - 3 9 o + o 3 8 + + o 4 10 o o + 4 9 o + o 4 11 + o o 5 10 o o o 5 8 + o o 5 11 + o o 6 11 o o o 6 8 o + o 6 9 o + o 7 8 o o + 7 9 o o o 7 10 o o + | data_P2Pt
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.75
_cell_length_b 5.75
_cell_length_c 5.75
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural P2Pt
_chemical_formula_sum 'P8 Pt4'
_cell_volume 190.58
_cell_fo... | P
P 1 3.5
P 1 3.5 2 104
P 1 3.5 2 104 3 -109
P 1 2.2 2 66 3 -54
P 1 3.3 3 58 4 36
P 2 3.3 1 58 4 36
P 1 3.3 3 58 2 -36
Pt 1 3.9 6 103 7 111
Pt 1 2.4 3 43 8 -60
Pt 1 2.4 4 43 6 -60
Pt 1 2.4 2 43 7 -60 | mb-log-gvrh-00258 | Pa-3
Pt (4a) [P][Pt]([P])([P])([P])([P])[P]
P (8c) [P][P]([Pt])([Pt])[Pt] | P P P P P P P P Pt Pt Pt Pt 5.75 5.75 5.75 90 90 90 | PtP2 is Pyrite structured and crystallizes in the cubic Pa-3 space group. Pt(1) is bonded to six equivalent P(1) atoms to form PtP6 octahedra that share corners with twelve equivalent Pt(1)P6 octahedra and corners with six equivalent P(1)PPt3 tetrahedra. The corner-sharing octahedral tilt angles are 65°. All Pt(1)-P(1)... |
Cs Cs Hg F F F F | data_Cs2HgF4
_symmetry_space_group_name_H-M I4/mmm
_cell_length_a 4.75
_cell_length_b 4.75
_cell_length_c 14.66
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 139
_chemical_formula_structural Cs2HgF4
_chemical_formula_sum 'Cs4 Hg2 F8'
_cell_volume 3... | 4.8 4.8 8.1
107 107 89
Cs
0.36 0.36 0.71
Cs
0.64 0.64 0.29
Hg
0.00 0.00 0.00
F
0.16 0.16 0.31
F
0.84 0.84 0.69
F
0.50 0.00 0.00
F
0.00 0.50 0.00 | Cs2F4Hg | Cs Cs Hg F F F F 0 3 o o o 0 4 - - o 0 4 - o o 0 4 o - o 0 4 o o o 0 6 o o + 0 6 + o + 0 5 o o + 0 5 o + + 1 6 o o o 1 6 + o o 1 5 o o o 1 5 o + o 1 3 o o o 1 3 o + o 1 3 + o o 1 3 + + o 1 4 o o o 2 4 - - - 2 6 o o o 2 6 o - o 2 5 - o o 2 5 o o o 2 3 o o o | data_Cs2HgF4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.75
_cell_length_b 4.75
_cell_length_c 8.06
_cell_angle_alpha 107.14
_cell_angle_beta 107.14
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cs2HgF4
_chemical_formula_sum 'Cs2 Hg1 F4'
_cell_volume 1... | Cs
Cs 1 4.6
Hg 2 4.0 1 75
F 3 2.3 1 0 2 0
F 2 3.0 1 47 4 180
F 3 2.4 2 53 4 -118
F 3 2.4 2 53 4 118 | mb-log-gvrh-00268 | I4/mmm
Hg (1a) F[Hg]F.[F].[F].[F].[F]
F (2c) [Cs][Hg][Cs].F[Cs].[Cs][Hg]
Cs (2e) F[Cs].[F].[F].[F].[F].[F].[F].[F].[F]
F (2e) F[Hg].[Cs] | Cs Cs Hg F F F F 4.75 4.75 8.06 107 107 90 | Cs2HgF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. Cs(1) is bonded in a 9-coordinate geometry to four equivalent F(2) and five equivalent F(1) atoms. All Cs(1)-F(2) bond lengths are 3.14 Å. There is one shorter (2.93 Å) and four longer (3.37 Å) Cs(1)-F(1) bond lengths. Hg(1) is bon... |
Si Si Si Si Si Si Mo Mo Pt Pt Pt Pt | data_Si3MoPt2
_symmetry_space_group_name_H-M Pmc2_1
_cell_length_a 3.51
_cell_length_b 9.25
_cell_length_c 5.54
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 26
_chemical_formula_structural Si3MoPt2
_chemical_formula_sum 'Si6 Mo2 Pt4'
_cell_volume ... | 3.5 9.3 5.5
90 90 90
Si
0.50 0.44 0.17
Si
0.50 0.78 0.18
Si
0.00 0.13 0.34
Si
0.50 0.56 0.67
Si
0.50 0.22 0.68
Si
0.00 0.87 0.84
Mo
0.00 0.61 1.00
Mo
0.00 0.39 0.50
Pt
0.00 0.29 1.00
Pt
0.50 0.03 0.00
Pt
0.00 0.71 0.50
Pt
0.50 0.97 0.50 | Mo2Pt4Si6 | Si Si Si Si Si Si Mo Mo Pt Pt Pt Pt 0 8 o o - 0 8 + o - 0 7 o o o 0 7 + o o 0 6 o o - 0 6 + o - 1 6 o o - 1 6 + o - 1 10 o o o 1 10 + o o 1 5 o o - 1 5 + o - 1 9 o + o 1 11 o o o 2 9 - o o 2 9 o o o 2 11 - - o 2 11 o - o 2 4 - o o 2 4 o o o 2 8 o o - 2 7 o o o 3 7 o o o 3 7 + o o 3 10 o o o 3 10 + o o 3 6 o o o 3 6 + o... | data_Si3MoPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.51
_cell_length_b 9.25
_cell_length_c 5.54
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural Si3MoPt2
_chemical_formula_sum 'Si6 Mo2 Pt4'
_cell_volume 17... | Si
Si 1 3.2
Si 1 3.5 2 144
Si 1 3.0 2 65 3 -60
Si 3 2.7 4 39 1 120
Si 4 3.5 2 75 1 -149
Mo 4 2.6 6 49 5 -22
Mo 4 2.5 1 54 5 -59
Pt 5 2.5 8 70 7 43
Pt 3 2.7 1 76 5 -108
Pt 6 2.4 4 44 2 46
Pt 2 2.5 6 40 11 171 | mb-log-gvrh-00296 | Pmc2_1
Pt (2a) [Pt]1[Si]2[Pt][Si]3[Pt]4562[Si]1[Mo@@]34[Mo]([Si]5)[Si]6
Si (2a) [Si]1[Pt]2[Pt]3[Si]4562[Mo]21[Si][Pt]5[Pt]6[Pt]342
Mo (2a) [Si][Pt]1[Si][Mo]23([Si]1)([Si][Pt][Si]2)[Si][Pt][Si]3
Pt (2b) [Pt]1[Si]2[Pt]3[Si][Pt]4562[Si@@]1([Pt][Si]34)[Pt]([Si]5)[Si]6
Si (2b) [Si]1[Mo]234[Mo]561[Si]1784[Pt]2[Mo]231[Mo]68([... | Si Si Si Si Si Si Mo Mo Pt Pt Pt Pt 3.51 9.25 5.54 90 90 90 | MoPt2Si3 crystallizes in the orthorhombic Pmc2_1 space group. Mo(1) is bonded in a 7-coordinate geometry to one Si(1), two equivalent Si(2), and four equivalent Si(3) atoms. The Mo(1)-Si(1) bond length is 2.56 Å. Both Mo(1)-Si(2) bond lengths are 2.56 Å. There are two shorter (2.54 Å) and two longer (2.58 Å) Mo(1)-Si(3... |
K K K K Ag Ag P P | data_K2AgP
_symmetry_space_group_name_H-M Cmcm
_cell_length_a 9.94
_cell_length_b 7.75
_cell_length_c 6.05
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 63
_chemical_formula_structural K2AgP
_chemical_formula_sum 'K8 Ag4 P4'
_cell_volume 466.14
_ce... | 6.1 6.3 6.3
104 90 90
K
0.75 0.31 0.97
K
0.75 0.97 0.31
K
0.25 0.69 0.03
K
0.25 0.03 0.69
Ag
0.50 0.50 0.50
Ag
0.00 0.50 0.50
P
0.75 0.75 0.75
P
0.25 0.25 0.25 | Ag2K4P2 | K K K K Ag Ag P P 0 3 o o o 0 3 + o o 0 7 o o + 0 7 + o + 0 2 o o + 0 2 + o + 0 4 o o o 0 4 o o + 0 6 o - o 0 6 o o o 0 1 o - o 0 1 o - + 0 1 o o + 0 5 + o o 0 5 + o + 1 2 o o o 1 2 + o o 1 4 o o o 1 4 o + o 1 7 o + o 1 7 + + o 1 3 o + o 1 3 + + o 1 6 o o - 1 6 o o o 1 5 + o o 1 5 + + o 2 5 o o - 2 5 o o o 2 6 - o - 2 ... | data_K2AgP
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.05
_cell_length_b 6.3
_cell_length_c 6.3
_cell_angle_alpha 104.13
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural K2AgP
_chemical_formula_sum 'K4 Ag2 P2'
_cell_volume 233.07
_ce... | K
K 1 6.5
K 2 3.7 1 90
K 1 3.7 3 60 2 180
Ag 1 3.8 2 30 3 0
Ag 5 3.0 3 66 4 -40
P 5 2.5 1 62 2 -19
P 5 2.5 6 52 3 -72 | mb-log-gvrh-00306 | Cmcm
Ag (2b) [Ag]1[P][Ag]21[Ag][P]2
P (2c) [K][P]1([K])[Ag][Ag]1.[K][K]
K (4g) [K][P]1([K])[Ag][Ag]1.[K]P([Ag]=[Ag]P([K])[K])[K].[K][P][K] | K K K K Ag Ag P P 6.05 6.3 6.3 104 90 90 | K2AgP crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 6-coordinate geometry to two equivalent Ag(1) and four equivalent P(1) atoms. Both K(1)-Ag(1) bond lengths are 3.60 Å. There are a spread of K(1)-P(1) bond distances ranging from 3.39-3.57 Å. Ag(1) is bonded in a distorted linear geometry to f... |
Cu Cu Cu Cu Si Si Te Te Te Te Te Te | data_Cu2SiTe3
_symmetry_space_group_name_H-M Cc
_cell_length_a 7.3
_cell_length_b 12.67
_cell_length_c 7.31
_cell_angle_alpha 90.0
_cell_angle_beta 109.16
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 9
_chemical_formula_structural Cu2SiTe3
_chemical_formula_sum 'Cu8 Si4 Te12'
_cell_volume 63... | 8.5 12.6 7.3
30 54 59
Cu
1.00 1.00 0.00
Cu
1.00 0.67 0.01
Cu
0.50 0.33 0.99
Cu
0.50 0.67 0.00
Si
0.01 0.34 1.00
Si
0.51 1.00 1.00
Te
0.13 1.00 0.25
Te
0.12 0.33 0.26
Te
0.62 1.00 0.26
Te
0.13 0.66 0.26
Te
0.63 0.34 0.24
Te
0.63 0.67 0.24 | Cu4Si2Te6 | Cu Cu Cu Cu Si Si Te Te Te Te Te Te 0 8 o o o 0 9 + o o 0 7 + + - 0 6 + o o 1 11 o o o 1 7 + o o 1 9 + o o 1 6 + o - 2 7 o o + 2 8 o - + 2 11 o o o 2 10 o o + 3 9 o o o 3 10 o o o 3 8 o o - 3 11 o o o 4 10 - o + 4 6 o - + 4 7 o o + 4 9 o o o 5 6 o o + 5 11 o o + 5 10 o + o 5 8 o o + | data_Cu2SiTe3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.46
_cell_length_b 12.65
_cell_length_c 7.3
_cell_angle_alpha 30.06
_cell_angle_beta 54.64
_cell_angle_gamma 59.94
_symmetry_Int_Tables_number 1
_chemical_formula_structural Cu2SiTe3
_chemical_formula_sum 'Cu4 Si2 Te6'
_cell_volume ... | Cu
Cu 1 4.1
Cu 2 4.2 1 91
Cu 3 4.1 2 61 1 124
Si 3 4.1 4 61 2 180
Si 1 5.9 3 91 2 -178
Te 5 4.9 4 65 3 75
Te 5 4.9 4 66 3 -144
Te 1 2.6 7 23 6 -1
Te 5 2.5 4 36 8 -68
Te 4 2.6 10 108 8 -28
Te 4 2.6 2 35 3 37 | mb-log-gvrh-00313 | P1
Te (1a) [Cu][Te][Cu].[Si].[Si]
Te (1a) [Cu][Te][Cu].[Si].[Si]
Te (1a) [Si][Te][Cu].[Cu].[Cu]
Te (1a) [Si][Te][Cu].[Cu].[Cu]
Te (1a) [Si][Te][Cu].[Cu].[Cu]
Te (1a) [Si][Te][Cu].[Cu].[Cu]
Cu (1a) [Te][Cu]([Te])([Te])[Te]
Cu (1a) [Te][Cu]([Te])([Te])[Te]
Cu (1a) [Te][Cu]([Te])([Te])[Te]
Cu (1a) [Te][Cu]([Te])([Te])[Te]... | Cu Cu Cu Cu Si Si Te Te Te Te Te Te 8.46 12.65 7.3 30 54 59 | Cu2SiTe3 is Enargite-like structured and crystallizes in the monoclinic Cc space group. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to one Te(1), one Te(2), and two equivalent Te(3) atoms to form CuTe4 tetrahedra that share corners with two equivalent Cu(1)Te4 tetrahedra, corners with fiv... |
Tb B B | data_TbB2
_symmetry_space_group_name_H-M P6/mmm
_cell_length_a 3.31
_cell_length_b 3.31
_cell_length_c 3.9
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 191
_chemical_formula_structural TbB2
_chemical_formula_sum 'Tb1 B2'
_cell_volume 36.97
_cell_... | 3.3 3.3 3.9
90 90 119
Tb
0.00 0.00 0.00
B
0.33 0.67 0.50
B
0.67 0.33 0.50 | B2Tb | Tb B B 0 1 - - - 0 1 - - o 0 1 o - - 0 1 o - o 0 1 o o - 0 1 o o o 0 2 - o - 0 2 - o o 0 2 - - - 0 2 - - o 0 2 o o - 0 2 o o o 1 2 - o o 1 2 o o o 1 2 o + o | data_TbB2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.31
_cell_length_b 3.31
_cell_length_c 3.9
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 120.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbB2
_chemical_formula_sum 'Tb1 B2'
_cell_volume 36.97
_cell_for... | Tb
B 1 2.7
B 2 1.9 1 70 | mb-log-gvrh-00319 | P6/mmm
Tb (1a) [Tb]B1[B]B2[Tb][B@]34B5[Tb]B1[B]B2[Tb]3B5B([B]([B]4)([Tb])[Tb])[Tb]
B (2d) [B]B([B])[B] | Tb B B 3.31 3.31 3.9 90 90 120 | TbB6 crystallizes in the hexagonal P6/mmm space group. Tb(1) is bonded to twelve equivalent B(1) atoms to form face-sharing TbB12 cuboctahedra. All Tb(1)-B(1) bond lengths are 2.72 Å. B(1) is bonded in a 2-coordinate geometry to two equivalent Tb(1) and two equivalent B(1) atoms. Both B(1)-B(1) bond lengths are 0.03 Å. |
Er Er Si Si O O O O O O O | data_Er2Si2O7
_symmetry_space_group_name_H-M C2/m
_cell_length_a 6.86
_cell_length_b 9.0
_cell_length_c 4.77
_cell_angle_alpha 90.0
_cell_angle_beta 102.08
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 12
_chemical_formula_structural Er2Si2O7
_chemical_formula_sum 'Er4 Si4 O14'
_cell_volume 2... | 4.8 5.7 5.7
105 97 97
Er
0.00 0.31 0.69
Er
0.00 0.69 0.31
Si
0.41 0.22 0.22
Si
0.59 0.78 0.78
O
0.78 0.92 0.61
O
0.22 0.39 0.08
O
0.22 0.08 0.39
O
0.78 0.61 0.92
O
0.50 0.00 0.00
O
0.29 0.62 0.62
O
0.71 0.38 0.38 | Er2O7Si2 | Er Er Si Si O O O O O O O 0 4 - - o 0 10 - o o 0 7 - o o 0 6 o o o 0 9 o o o 0 5 o o + 1 7 - o - 1 10 - o o 1 4 - o o 1 5 o o o 1 9 o o o 1 6 o + o 2 6 o o o 2 5 o o o 2 8 o o o 2 10 o o o 3 9 o o o 3 8 o + + 3 7 o o o 3 4 o o o | data_Er2Si2O7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.77
_cell_length_b 5.66
_cell_length_c 5.66
_cell_angle_alpha 105.37
_cell_angle_beta 97.29
_cell_angle_gamma 97.29
_symmetry_Int_Tables_number 1
_chemical_formula_structural Er2Si2O7
_chemical_formula_sum 'Er2 Si2 O7'
_cell_volume ... | Er
Er 1 3.5
Si 1 3.5 2 60
Si 1 3.5 2 61 3 77
O 4 1.6 2 87 3 88
O 3 1.6 2 34 1 147
O 3 1.6 1 34 6 -130
O 4 1.6 5 110 1 110
O 3 1.6 7 108 6 -118
O 4 1.6 1 30 2 -8
O 3 1.6 9 105 7 120 | mb-log-gvrh-00329 | C2/m
O (1c) [Si]O[Si]
Er (2g) [O][Er]([O])([O])([O])([O])[O]
Si (2i) [O][Si]([O])([O])[O]
O (2i) [Si]O[Er].[Er]
O (4j) [Si]O[Er].[Er] | Er Er Si Si O O O O O O O 4.77 5.66 5.66 105 97 97 | Er2Si2O7 crystallizes in the monoclinic C2/m space group. Er(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted ErO6 octahedra that share corners with six equivalent Si(1)O4 tetrahedra and edges with three equivalent Er(1)O6 octahedra. Both Er(1)-O(2) bond lengths are 2.24 Å. There are... |
Zn Zn Zn Zn Zn Zn Zn Zn Sb Sb Sb Sb Sb Sb Sb Sb | data_ZnSb
_symmetry_space_group_name_H-M Pbca
_cell_length_a 6.28
_cell_length_b 7.82
_cell_length_c 8.23
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 61
_chemical_formula_structural ZnSb
_chemical_formula_sum 'Zn8 Sb8'
_cell_volume 404.68
_cell_f... | 6.3 7.8 8.2
90 90 90
Zn
0.46 0.11 0.87
Zn
0.96 0.39 0.13
Zn
0.54 0.61 0.63
Zn
0.04 0.89 0.37
Zn
0.54 0.89 0.13
Zn
0.04 0.61 0.87
Zn
0.46 0.39 0.37
Zn
0.96 0.11 0.63
Sb
0.14 0.08 0.11
Sb
0.64 0.42 0.89
Sb
0.86 0.58 0.39
Sb
0.36 0.92 0.61
Sb
0.86 0.92 0.89
Sb
0.36 0.58 0.11
Sb
0.14 0.42 0.61
Sb
0.64 0.08 0.39 | Sb8Zn8 | Zn Zn Zn Zn Zn Zn Zn Zn Sb Sb Sb Sb Sb Sb Sb Sb 0 11 o - o 0 8 o o + 0 4 o - + 0 12 o - o 0 9 o o o 1 9 o o - 1 10 o o o 1 8 + o o 1 13 + o o 1 5 + o - 2 14 o o o 2 6 o o o 2 11 o o o 2 10 o o o 2 9 o o o 3 10 - o o 3 15 - + o 3 7 - + o 3 8 o + o 3 11 o o o 4 13 o o o 4 8 o + o 4 12 o o - 4 15 o + o 5 9 - o o 5 12 - o ... | data_ZnSb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.28
_cell_length_b 7.82
_cell_length_c 8.23
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnSb
_chemical_formula_sum 'Zn8 Sb8'
_cell_volume 404.68
_cell_f... | Zn
Zn 1 7.3
Zn 1 4.4 2 45
Zn 3 4.4 2 99 1 -128
Zn 4 3.7 3 70 2 -29
Zn 3 3.7 4 70 1 -44
Zn 3 2.7 2 44 5 91
Zn 1 3.7 7 62 2 0
Sb 7 3.8 2 98 3 -179
Sb 1 2.7 3 35 8 85
Sb 2 2.7 3 20 7 167
Sb 3 2.7 4 38 6 -84
Sb 3 3.8 12 71 10 -53
Sb 5 2.7 7 35 4 -85
Sb 6 2.7 7 20 3 -167
Sb 7 2.7 8 38 2 84 | mb-log-gvrh-00342 | Pbca
Zn (8c) [Sb][Zn]12([Sb])[Sb][Zn]2[Sb]1
Sb (8c) [Zn][Zn][Sb]([Zn])[Zn].[Sb] | Zn Zn Zn Zn Zn Zn Zn Zn Sb Sb Sb Sb Sb Sb Sb Sb 6.28 7.82 8.23 90 90 90 | ZnSb is SC16 CuCl, stable at 5GPa structured and crystallizes in the orthorhombic Pbca space group. Zn(1) is bonded in a 5-coordinate geometry to one Zn(1) and four equivalent Sb(1) atoms. The Zn(1)-Zn(1) bond length is 2.79 Å. There are a spread of Zn(1)-Sb(1) bond distances ranging from 2.68-2.92 Å. Sb(1) is bonded i... |
Pt Pt Pb Pb Pb Pb Pb Pb Pb Pb | data_PtPb4
_symmetry_space_group_name_H-M P4/nbm
_cell_length_a 6.8
_cell_length_b 6.8
_cell_length_c 6.14
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 125
_chemical_formula_structural PtPb4
_chemical_formula_sum 'Pt2 Pb8'
_cell_volume 284.12
_cel... | 6.1 6.8 6.8
90 90 90
Pt
0.00 0.75 0.75
Pt
0.00 0.25 0.25
Pb
0.25 0.92 0.08
Pb
0.25 0.08 0.58
Pb
0.75 0.42 0.58
Pb
0.75 0.08 0.92
Pb
0.75 0.92 0.42
Pb
0.75 0.58 0.08
Pb
0.25 0.58 0.42
Pb
0.25 0.42 0.92 | Pb8Pt2 | Pt Pt Pb Pb Pb Pb Pb Pb Pb Pb 0 4 - o o 0 7 - o + 0 6 - o o 0 5 - + o 0 8 o o o 0 9 o o o 0 3 o + o 0 2 o o + 1 5 - o - 1 6 - - o 1 7 - o o 1 4 - o o 1 2 o - o 1 3 o o o 1 9 o o - 1 8 o o o 2 5 - + - 2 5 o + - 2 9 o o - 2 9 o + - 2 8 o o o 2 7 o o o 2 3 o + - 2 3 o + o 2 6 o o o 3 6 - - o 3 6 o - o 3 8 o - o 3 8 o o o ... | data_PtPb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.14
_cell_length_b 6.8
_cell_length_c 6.8
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_symmetry_Int_Tables_number 1
_chemical_formula_structural PtPb4
_chemical_formula_sum 'Pt2 Pb8'
_cell_volume 284.12
_cell_f... | Pt
Pt 1 4.8
Pb 1 5.0 2 61
Pb 2 2.9 1 76 3 127
Pb 4 3.9 2 100 1 -66
Pb 5 3.4 4 64 1 114
Pb 5 3.6 3 42 1 -100
Pb 7 3.4 5 62 3 -53
Pb 2 2.9 1 35 3 44
Pb 1 2.9 4 41 9 -125 | mb-log-gvrh-00353 | P4/nbm
Pt (2a) [Pb][Pt]([Pb])([Pb])([Pb])([Pb])[Pb].[Pb].[Pb]
Pb (8m) [Pb][Pb]1[Pt@@]2([Pb])[Pb][Pb][Pt@@]1([Pb]2)[Pb].[Pb][Pb].[Pb] | Pt Pt Pb Pb Pb Pb Pb Pb Pb Pb 6.14 6.8 6.8 90 90 90 | PtPb4 crystallizes in the tetragonal P4/nbm space group. Pt(1) is bonded in a 8-coordinate geometry to eight equivalent Pb(1) atoms. All Pt(1)-Pb(1) bond lengths are 2.95 Å. Pb(1) is bonded in a 9-coordinate geometry to two equivalent Pt(1) and seven equivalent Pb(1) atoms. There are a spread of Pb(1)-Pb(1) bond distan... |
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