data_[Pr12As2Se4S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  As  2.1800  1.1500  0.6600
  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 [18.3324]
_cell_length_b [4.1778]
_cell_length_c [8.4114]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.5939]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6AsSe2S3]
_chemical_formula_sum '[Pr12 As2 Se4 S6]'
_cell_volume [626.1676]
_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  0.0035  0.0000  0.7480  1.0
  Pr  Pr1  4  0.1608  0.5000  0.5951  1.0
  Pr  Pr2  4  0.1674  0.5000  0.0701  1.0
  As  As3  2  0.0000  0.5000  0.0000  1.0
  Se  Se4  4  0.1682  0.0000  0.3358  1.0
  S  S5  4  0.1672  0.0000  0.8335  1.0
  S  S6  2  0.0000  0.5000  0.5000  1.0
]