|
|
|
|
|
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 |
|
|
|
