data_[Bi2P2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Bi  2.0200  1.6000  1.0350
  P  2.1900  1.0000  0.5500
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.9464]
_cell_length_b [9.4441]
_cell_length_c [5.9750]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.4453]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [BiPS4]
_chemical_formula_sum '[Bi2 P2 S8]'
_cell_volume [324.9330]
_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
[
  Bi  Bi0  2  0.3755  0.7500  0.3841  1.0
  P  P1  2  0.2345  0.2500  0.0858  1.0
  S  S2  4  0.4299  0.0800  0.2523  1.0
  S  S3  2  0.0944  0.7500  0.8900  1.0
  S  S4  2  0.2149  0.2500  0.7337  1.0
]