data_[Pr12As4S24]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [10.9806]
_cell_length_b [13.6195]
_cell_length_c [7.1664]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pr3AsS6]
_chemical_formula_sum '[Pr12 As4 S24]'
_cell_volume [1071.7359]
_cell_formula_units_Z [4]
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  8  0.1865  0.1010  0.9761  1.0
  Pr  Pr1  4  0.0000  0.3986  0.9075  1.0
  As  As2  4  0.0000  0.1838  0.5420  1.0
  S  S3  8  0.1610  0.2586  0.6891  1.0
  S  S4  8  0.1624  0.4784  0.1912  1.0
  S  S5  4  0.0000  0.0288  0.7033  1.0
  S  S6  4  0.0000  0.2206  0.1195  1.0
]