data_[Pr12P4S6Br2]
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 [18.1995]
_cell_length_b [4.1560]
_cell_length_c [8.3906]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.8577]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6P2S3Br]
_chemical_formula_sum '[Pr12 P4 S6 Br2]'
_cell_volume [618.7274]
_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  4  0.0036  0.0000  0.2801  1.0
  Pr  Pr1  4  0.1688  0.5000  0.5805  1.0
  Pr  Pr2  4  0.1788  0.5000  0.0972  1.0
  P  P3  4  0.1659  0.0000  0.3315  1.0
  S  S4  4  0.1612  0.0000  0.8350  1.0
  S  S5  2  0.0000  0.5000  0.5000  1.0
  Br  Br6  2  0.0000  0.5000  0.0000  1.0
]