data_[Pr4Y2Sc2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Y  1.2200  1.8000  1.0400
  Sc  1.3600  1.6000  0.8850
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.6503]
_cell_length_b [7.2979]
_cell_length_c [11.8002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.4586]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Pr2YScS6]
_chemical_formula_sum '[Pr4 Y2 Sc2 S12]'
_cell_volume [477.7960]
_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  0.2896  0.5954  0.7520  1.0
  Y  Y1  2  0.0000  0.0000  0.5000  1.0
  Sc  Sc2  2  0.5000  0.0000  0.0000  1.0
  S  S3  4  0.1204  0.5461  0.2580  1.0
  S  S4  4  0.2543  0.1819  0.0678  1.0
  S  S5  4  0.3967  0.6928  0.0685  1.0
]