data_[Pr8Al4Cu4S20]
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
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9514]
_cell_length_b [17.3087]
_cell_length_c [11.0771]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pr2AlCuS5]
_chemical_formula_sum '[Pr8 Al4 Cu4 S20]'
_cell_volume [757.6039]
_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  0.1097  0.6766  1.0
  Pr  Pr1  4  0.0000  0.1202  0.2965  1.0
  Al  Al2  4  0.0000  0.4052  0.4668  1.0
  Cu  Cu3  4  0.0000  0.2495  0.0996  1.0
  S  S4  4  0.0000  0.0428  0.0475  1.0
  S  S5  4  0.0000  0.3077  0.3238  1.0
  S  S6  4  0.0000  0.3113  0.6318  1.0
  S  S7  4  0.0000  0.3581  0.9899  1.0
  S  S8  4  0.0000  0.4925  0.2915  1.0
]