data_[Pr4S8Br8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  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 [7.8063]
_cell_length_b [14.0970]
_cell_length_c [8.0454]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7570]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr(SBr)2]
_chemical_formula_sum '[Pr4 S8 Br8]'
_cell_volume [847.7608]
_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  4  0.0000  0.1715  0.5000  1.0
  S  S1  4  0.0887  0.0000  0.7228  1.0
  S  S2  4  0.2297  0.0000  0.5524  1.0
  Br  Br3  8  0.2039  0.2294  0.2557  1.0
]