data_[Pr2Cu10S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [3.8964]
_cell_length_b [7.0504]
_cell_length_c [12.5829]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [PrCu5S4]
_chemical_formula_sum '[Pr2 Cu10 S8]'
_cell_volume [345.6712]
_cell_formula_units_Z [2]
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  2  0.0000  0.5000  0.5000  1
  Cu  Cu1  8  0.0000  0.1974  0.1807  1
  Cu  Cu2  2  0.0000  0.0000  0.5000  1
  S  S3  4  0.0000  0.2865  0.0000  1
  S  S4  4  0.0000  0.5000  0.2695  1
]