data_[Pr12Sb4Se2S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sb  2.0500  1.4500  0.8300
  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 [18.7643]
_cell_length_b [4.2791]
_cell_length_c [8.5860]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.8412]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6Sb2SeS3]
_chemical_formula_sum '[Pr12 Sb4 Se2 S6]'
_cell_volume [669.3953]
_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  0.0061  0.0000  0.7404  1.0
  Pr  Pr1  4  0.1602  0.5000  0.5985  1.0
  Pr  Pr2  4  0.1701  0.5000  0.0692  1.0
  Sb  Sb3  4  0.1660  0.0000  0.3333  1.0
  Se  Se4  2  0.0000  0.5000  0.0000  1.0
  S  S5  4  0.1677  0.0000  0.8366  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]