data_[P6Br2Cl28]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  P  2.1900  1.0000  0.5500
  Br  2.9600  1.1500  0.8825
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [I4]
_cell_length_a [9.0544]
_cell_length_b [9.0544]
_cell_length_c [12.7073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [P3BrCl14]
_chemical_formula_sum '[P6 Br2 Cl28]'
_cell_volume [1041.7715]
_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
[
  P  P0  4  0.0000  0.5000  0.2511  1.0
  P  P1  2  0.0000  0.0000  0.5036  1.0
  Br  Br2  2  0.0000  0.0000  0.9995  1.0
  Cl  Cl3  8  0.0356  0.3257  0.1616  1.0
  Cl  Cl4  8  0.0360  0.3257  0.8404  1.0
  Cl  Cl5  8  0.1127  0.2117  0.5036  1.0
  Cl  Cl6  2  0.0000  0.0000  0.3334  1.0
  Cl  Cl7  2  0.0000  0.0000  0.6737  1.0
]