| |
| data_K(PSe2)3 |
| _symmetry_space_group_name_H-M 'P 1' |
| _cell_length_a 7.02867030 |
| _cell_length_b 7.51439754 |
| _cell_length_c 10.05917867 |
| _cell_angle_alpha 89.82763981 |
| _cell_angle_beta 90.00941061 |
| _cell_angle_gamma 91.01204575 |
| _symmetry_Int_Tables_number 1 |
| _chemical_formula_structural K(PSe2)3 |
| _chemical_formula_sum 'K2 P6 Se12' |
| _cell_volume 531.20253623 |
| _cell_formula_units_Z 2 |
| loop_ |
| _symmetry_equiv_pos_site_id |
| _symmetry_equiv_pos_as_xyz |
| 1 'x, y, z' |
| loop_ |
| _atom_site_type_symbol |
| _atom_site_label |
| _atom_site_symmetry_multiplicity |
| _atom_site_fract_x |
| _atom_site_fract_y |
| _atom_site_fract_z |
| _atom_site_occupancy |
| K K0 1 0.36620378 0.59830749 0.14676510 1 |
| K K1 1 0.93659186 0.35510927 0.72415364 1 |
| P P2 1 0.77873111 0.11381532 0.07367492 1 |
| P P3 1 0.56728858 0.49119687 0.54016292 1 |
| P P4 1 0.81448734 0.67533892 0.17039534 1 |
| P P5 1 0.18786082 0.98466140 0.51059246 1 |
| P P6 1 0.01270535 0.80708098 0.70686376 1 |
| P P7 1 0.38459077 0.15344343 0.31334427 1 |
| Se Se8 1 0.73444283 0.63109720 0.38409430 1 |
| Se Se9 1 0.77965319 0.73537791 0.65864867 1 |
| Se Se10 1 0.18482050 0.29606563 0.00420598 1 |
| Se Se11 1 0.18345693 0.84718305 0.47519392 1 |
| Se Se12 1 0.16922989 0.37193418 0.38131201 1 |
| Se Se13 1 0.15696958 0.78002656 0.85199571 1 |
| Se Se14 1 0.31545478 0.58544856 0.65959704 1 |
| Se Se15 1 0.95125526 0.97712308 0.21595930 1 |
| Se Se16 1 0.64406812 0.20868251 0.45297992 1 |
| Se Se17 1 0.44778427 0.09016785 0.68904412 1 |
| Se Se18 1 0.69379795 0.40055761 0.06722738 1 |
| Se Se19 1 0.69060701 0.89738214 0.97378892 1 |
|
|
