data_[P1S5Br1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
  Br  2.9600  1.1500  0.8825
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.4134]
_cell_length_b [6.0578]
_cell_length_c [9.8495]
_cell_angle_alpha [94.7243]
_cell_angle_beta [96.5895]
_cell_angle_gamma [99.7559]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [PS5Br]
_chemical_formula_sum '[P1 S5 Br1]'
_cell_volume [256.4140]
_cell_formula_units_Z [1]
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  1  0.7255  0.6664  0.6917  1
  S  S1  1  0.0535  0.3498  0.3092  1
  S  S2  1  0.3162  0.1277  0.2319  1
  S  S3  1  0.4584  0.3837  0.6921  1
  S  S4  1  0.6779  0.3287  0.1593  1
  S  S5  1  0.8601  0.8345  0.5472  1
  Br  Br6  1  0.9083  0.8398  0.8993  1
]