data_[Pr12P2S4Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  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 [C2/m]
_cell_length_a [7.0103]
_cell_length_b [12.1268]
_cell_length_c [8.0366]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.9163]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6PS2Br3]
_chemical_formula_sum '[Pr12 P2 S4 Br6]'
_cell_volume [653.6498]
_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
[
  Pr  Pr0  8  0.2351  0.1671  0.2039  1.0
  Pr  Pr1  4  0.2331  0.5000  0.2032  1.0
  P  P2  2  0.0000  0.0000  0.0000  1.0
  S  S3  4  0.0000  0.3329  0.0000  1.0
  Br  Br4  4  0.0000  0.1641  0.5000  1.0
  Br  Br5  2  0.0000  0.5000  0.5000  1.0
]