data_[Pr12Al4S24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Al  1.6100  1.2500  0.6750
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [11.1198]
_cell_length_b [13.8044]
_cell_length_c [6.6858]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pr3AlS6]
_chemical_formula_sum '[Pr12 Al4 S24]'
_cell_volume [1026.2865]
_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  0.1846  0.1011  0.9816  1.0
  Pr  Pr1  4  0.0000  0.3980  0.9003  1.0
  Al  Al2  4  0.0000  0.1975  0.5243  1.0
  S  S3  8  0.1605  0.2619  0.6859  1.0
  S  S4  8  0.1613  0.4759  0.1916  1.0
  S  S5  4  0.0000  0.0430  0.6556  1.0
  S  S6  4  0.0000  0.2162  0.1869  1.0
]