data_[Ba6Bi2Te2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Bi  2.0200  1.6000  1.0350
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [10.1827]
_cell_length_b [4.8934]
_cell_length_c [10.3417]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.6088]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [Ba3BiTe]
_chemical_formula_sum '[Ba6 Bi2 Te2]'
_cell_volume [502.8778]
_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
[
  Ba  Ba0  2  0.0828  0.7500  0.3253  1.0
  Ba  Ba1  2  0.2914  0.7500  0.0084  1.0
  Ba  Ba2  2  0.4043  0.2500  0.6365  1.0
  Bi  Bi3  2  0.3284  0.2500  0.2689  1.0
  Te  Te4  2  0.1644  0.7500  0.6693  1.0
]