data_[Ba12Te4P2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Te  2.1000  1.4000  1.2933
  P  2.1900  1.0000  0.5500
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.4282]
_cell_length_b [14.5684]
_cell_length_c [8.3105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.6692]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6Te2PBr3]
_chemical_formula_sum '[Ba12 Te4 P2 Br6]'
_cell_volume [960.8687]
_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  8  0.2328  0.1552  0.2328  1.0
  Ba  Ba1  4  0.2320  0.0000  0.7669  1.0
  Te  Te2  4  0.0000  0.3335  0.0000  1.0
  P  P3  2  0.0000  0.0000  0.0000  1.0
  Br  Br4  4  0.0000  0.1711  0.5000  1.0
  Br  Br5  2  0.0000  0.5000  0.5000  1.0
]