data_[Pr12P6Se2S4]
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
  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 [18.2969]
_cell_length_b [4.1794]
_cell_length_c [8.3962]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.7591]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr6P3SeS2]
_chemical_formula_sum '[Pr12 P6 Se2 S4]'
_cell_volume [623.6377]
_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  0.0014  0.0000  0.7384  1.0
  Pr  Pr1  4  0.1651  0.5000  0.5873  1.0
  Pr  Pr2  4  0.1711  0.5000  0.0800  1.0
  P  P3  4  0.1659  0.0000  0.8324  1.0
  P  P4  2  0.0000  0.5000  0.5000  1.0
  Se  Se5  2  0.0000  0.5000  0.0000  1.0
  S  S6  4  0.1671  0.0000  0.3333  1.0
]