data_[Pr12C4Se2S6]
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
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.6610]
_cell_length_b [3.9984]
_cell_length_c [8.2562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.3162]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6C2SeS3]
_chemical_formula_sum '[Pr12 C4 Se2 S6]'
_cell_volume [567.3372]
_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  0.0163  0.0000  0.2689  1.0
  Pr  Pr1  4  0.1732  0.5000  0.1200  1.0
  Pr  Pr2  4  0.1746  0.5000  0.5670  1.0
  C  C3  4  0.1682  0.0000  0.3345  1.0
  Se  Se4  2  0.0000  0.5000  0.0000  1.0
  S  S5  4  0.1621  0.0000  0.8349  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]