data_[Pr2Y4Th6S12]
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 [6.9067]
_cell_length_b [11.8805]
_cell_length_c [7.0537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7826]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [PrY2(ThS2)3]
_chemical_formula_sum '[Pr2 Y4 Th6 S12]'
_cell_volume [547.9733]
_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  2  0.0000  0.0000  0.0000  1
  Y  Y1  4  0.0000  0.3328  0.0000  1
  Th  Th2  4  0.0000  0.1617  0.5000  1
  Th  Th3  2  0.0000  0.5000  0.5000  1
  S  S4  8  0.2472  0.3283  0.7567  1
  S  S5  4  0.2352  0.5000  0.2365  1
]