data_[Pr12Bi4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Bi  2.0200  1.6000  1.0350
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.0439]
_cell_length_b [13.8879]
_cell_length_c [7.0511]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pr3BiS6]
_chemical_formula_sum '[Pr12 Bi4 S24]'
_cell_volume [1081.4734]
_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
[
  Pr  Pr0  8  0.1865  0.1012  0.9823  1.0
  Pr  Pr1  4  0.0000  0.4029  0.8914  1.0
  Bi  Bi2  4  0.0000  0.1762  0.4991  1.0
  S  S3  8  0.1641  0.4726  0.1845  1.0
  S  S4  8  0.1676  0.2644  0.6975  1.0
  S  S5  4  0.0000  0.0091  0.7418  1.0
  S  S6  4  0.0000  0.2300  0.1244  1.0
]