| |
| data_Mn3O5F |
| _symmetry_space_group_name_H-M 'P 1' |
| _cell_length_a 5.34821556 |
| _cell_length_b 5.48787718 |
| _cell_length_c 6.77241067 |
| _cell_angle_alpha 72.51587927 |
| _cell_angle_beta 71.77469330 |
| _cell_angle_gamma 73.25544381 |
| _symmetry_Int_Tables_number 1 |
| _chemical_formula_structural Mn3O5F |
| _chemical_formula_sum 'Mn6 O10 F2' |
| _cell_volume 175.89503915 |
| _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 |
| Mn Mn0 1 0.66752440 0.93094277 0.12958997 1 |
| Mn Mn1 1 0.87605405 0.17936501 0.28596425 1 |
| Mn Mn2 1 0.66216415 0.93223292 0.67800134 1 |
| Mn Mn3 1 0.01439615 0.26503116 0.72542214 1 |
| Mn Mn4 1 0.26405704 0.48193762 0.94577217 1 |
| Mn Mn5 1 0.38950264 0.58061576 0.48243544 1 |
| O O6 1 0.84916615 0.63521993 0.06692135 1 |
| O O7 1 0.55391455 0.16618076 0.28599688 1 |
| O O8 1 0.02540830 0.37303910 0.35131899 1 |
| O O9 1 0.48007542 0.86397469 0.88870096 1 |
| O O10 1 0.08950815 0.62885880 0.64295006 1 |
| O O11 1 0.58127910 0.40124664 0.55462420 1 |
| O O12 1 0.71408826 0.18354854 0.87252474 1 |
| O O13 1 0.27806354 0.59609151 0.89246875 1 |
| O O14 1 0.23525135 0.05043793 0.58576983 1 |
| O O15 1 0.86419868 0.80506527 0.37495342 1 |
| F F16 1 0.07247330 0.15197027 0.01517257 1 |
| F F17 1 0.38287467 0.77424151 0.22141314 1 |
|
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