data_[P4S8Br4]
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 [P2_1/c]
_cell_length_a [5.4570]
_cell_length_b [9.4484]
_cell_length_c [10.9776]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.8176]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PS2Br]
_chemical_formula_sum '[P4 S8 Br4]'
_cell_volume [491.0732]
_cell_formula_units_Z [4]
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  0.2489  0.5000  0.9990  1
  S  S1  4  0.1185  0.6188  0.1216  1
  S  S2  4  0.3794  0.6230  0.8826  1
  Br  Br3  4  0.2065  0.2454  0.2454  1
]