data_[Pr8Ni4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [4.1376]
_cell_length_b [9.6109]
_cell_length_c [19.2134]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Pr2NiS5]
_chemical_formula_sum '[Pr8 Ni4 S20]'
_cell_volume [764.0397]
_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  0.0000  0.3428  0.5879  1
  Ni  Ni1  4  0.0000  0.2003  0.2500  1
  S  S2  8  0.0000  0.0408  0.1714  1
  S  S3  8  0.0000  0.3588  0.0593  1
  S  S4  4  0.0000  0.2217  0.7500  1
]