data_[Ba12P6Br4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [8.1737]
_cell_length_b [14.1559]
_cell_length_c [8.3728]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.0152]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba6P3Br2]
_chemical_formula_sum '[Ba12 P6 Br4]'
_cell_volume [915.9167]
_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  0.2375  0.1670  0.2135  1
  Ba  Ba1  4  0.2384  0.5000  0.2126  1
  P  P2  4  0.0000  0.3331  0.0000  1
  P  P3  2  0.0000  0.0000  0.0000  1
  Br  Br4  4  0.0000  0.1666  0.5000  1
]