data_[Pr4Al4S12]
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 [Cmmm]
_cell_length_a [6.5232]
_cell_length_b [13.8233]
_cell_length_c [4.5650]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [PrAlS3]
_chemical_formula_sum '[Pr4 Al4 S12]'
_cell_volume [411.6364]
_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  4  0.0000  0.3446  0.0000  1
  Al  Al1  4  0.0000  0.1105  0.5000  1
  S  S2  4  0.0000  0.1393  0.0000  1
  S  S3  4  0.2262  0.5000  0.5000  1
  S  S4  4  0.2500  0.2500  0.5000  1
]