data_[Ba16P10Br2]
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 [I-4]
_cell_length_a [9.9476]
_cell_length_b [9.9476]
_cell_length_c [9.8830]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [82]
_chemical_formula_structural [Ba8P5Br]
_chemical_formula_sum '[Ba16 P10 Br2]'
_cell_volume [977.9620]
_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  0.0605  0.3060  0.4304  1.0
  Ba  Ba1  8  0.0761  0.1715  0.8142  1.0
  P  P2  8  0.1315  0.2433  0.1249  1.0
  P  P3  2  0.0000  0.0000  0.5000  1.0
  Br  Br4  2  0.0000  0.5000  0.7500  1.0
]