data_[Pr12C4S2Br6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  C  2.5500  0.7000  0.3000
  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 [6.8697]
_cell_length_b [11.9019]
_cell_length_c [7.7860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1401]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6C2SBr3]
_chemical_formula_sum '[Pr12 C4 S2 Br6]'
_cell_volume [608.3281]
_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  0.2393  0.8227  0.1861  1.0
  Pr  Pr1  4  0.2077  0.5000  0.1862  1.0
  C  C2  4  0.0000  0.3334  0.0000  1.0
  S  S3  2  0.0000  0.0000  0.0000  1.0
  Br  Br4  4  0.0000  0.1650  0.5000  1.0
  Br  Br5  2  0.0000  0.5000  0.5000  1.0
]