| |
| data_ZnFe3N |
| _symmetry_space_group_name_H-M 'P 1' |
| _cell_length_a 2.79347989 |
| _cell_length_b 2.84807634 |
| _cell_length_c 10.99989969 |
| _cell_angle_alpha 90.30856538 |
| _cell_angle_beta 89.29810558 |
| _cell_angle_gamma 118.91959990 |
| _symmetry_Int_Tables_number 1 |
| _chemical_formula_structural ZnFe3N |
| _chemical_formula_sum 'Zn2 Fe6 N2' |
| _cell_volume 76.59664322 |
| _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 |
| Fe Fe0 1 0.03637990 0.96609217 0.73562866 1 |
| Fe Fe1 1 0.31988844 0.67330921 0.08050210 1 |
| Fe Fe2 1 0.66405314 0.32780206 0.61517036 1 |
| Fe Fe3 1 0.01058976 0.02871357 0.31508759 1 |
| Fe Fe4 1 0.33533627 0.67182791 0.40624362 1 |
| Fe Fe5 1 0.67039967 0.33442432 0.88151234 1 |
| Zn Zn6 1 0.68539649 0.33250228 0.42805311 1 |
| Zn Zn7 1 0.68892223 0.31863436 0.12908006 1 |
| N N8 1 0.27782673 0.67228717 0.56695700 1 |
| N N9 1 0.31120732 0.67440689 0.84176517 1 |
|
|
