| | |
| | data_BaTe |
| | _symmetry_space_group_name_H-M 'P 1' |
| | _cell_length_a 7.08983954 |
| | _cell_length_b 7.08983954 |
| | _cell_length_c 7.08983954 |
| | _cell_angle_alpha 90.00000000 |
| | _cell_angle_beta 90.00000000 |
| | _cell_angle_gamma 90.00000000 |
| | _symmetry_Int_Tables_number 1 |
| | _chemical_formula_structural BaTe |
| | _chemical_formula_sum 'Ba4 Te4' |
| | _cell_volume 356.37663148 |
| | _cell_formula_units_Z 4 |
| | loop_ |
| | _symmetry_equiv_pos_site_id |
| | _symmetry_equiv_pos_as_xyz |
| | 1 'x, y, z' |
| | loop_ |
| | _atom_type_symbol |
| | _atom_type_oxidation_number |
| | Ba2+ 2.0 |
| | Te2- -2.0 |
| | 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 |
| | Ba2+ Ba0 1 0.00000000 0.00000000 0.00000000 1 |
| | Ba2+ Ba1 1 0.00000000 0.50000000 0.50000000 1 |
| | Ba2+ Ba2 1 0.50000000 0.00000000 0.50000000 1 |
| | Ba2+ Ba3 1 0.50000000 0.50000000 0.00000000 1 |
| | Te2- Te4 1 0.00000000 0.00000000 0.50000000 1 |
| | Te2- Te5 1 0.00000000 0.50000000 0.00000000 1 |
| | Te2- Te6 1 0.50000000 0.00000000 0.00000000 1 |
| | Te2- Te7 1 0.50000000 0.50000000 0.50000000 1 |
| |
|
