data_[Pr6Y2Th4S12]
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
  Th  1.3000  1.8000  1.0800
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.0260]
_cell_length_b [12.1394]
_cell_length_c [7.0300]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4574]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Pr3Y(ThS3)2]
_chemical_formula_sum '[Pr6 Y2 Th4 S12]'
_cell_volume [565.3589]
_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  0.0000  0.1676  0.5000  1
  Pr  Pr1  2  0.0000  0.5000  0.5000  1
  Y  Y2  2  0.0000  0.0000  0.0000  1
  Th  Th3  4  0.0000  0.3333  0.0000  1
  S  S4  8  0.2438  0.1637  0.2407  1
  S  S5  4  0.2464  0.0000  0.7580  1
]