data_[Ba16P8Br6]
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 [13.2695]
_cell_length_b [13.4772]
_cell_length_c [9.4001]
_cell_angle_alpha [90.0000]
_cell_angle_beta [134.6060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ba8P4Br3]
_chemical_formula_sum '[Ba16 P8 Br6]'
_cell_volume [1196.8478]
_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  0.0000  0.2356  0.0000  1.0
  Ba  Ba1  4  0.0000  0.2369  0.5000  1.0
  Ba  Ba2  4  0.2174  0.0000  0.4652  1.0
  Ba  Ba3  4  0.2351  0.0000  0.9829  1.0
  P  P4  4  0.2500  0.2500  0.0000  1.0
  P  P5  2  0.0000  0.0000  0.0000  1.0
  P  P6  2  0.0000  0.0000  0.5000  1.0
  Br  Br7  4  0.2500  0.2500  0.5000  1.0
  Br  Br8  2  0.0000  0.5000  0.5000  1.0
]