data_[Ba12Te2P4Br6]
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 [20.9410]
_cell_length_b [4.7634]
_cell_length_c [9.6908]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.4133]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6TeP2Br3]
_chemical_formula_sum '[Ba12 Te2 P4 Br6]'
_cell_volume [940.3023]
_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  4  0.0128  0.0000  0.2563  1
  Ba  Ba1  4  0.1688  0.5000  0.1155  1
  Ba  Ba2  4  0.1752  0.5000  0.5634  1
  Te  Te3  2  0.0000  0.5000  0.0000  1
  P  P4  4  0.1673  0.0000  0.3347  1
  Br  Br5  4  0.1639  0.0000  0.8339  1
  Br  Br6  2  0.0000  0.5000  0.5000  1
]