data_[Pr8Hf4Cu4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Hf  1.3000  1.5500  0.8500
  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 [3.8278]
_cell_length_b [16.6895]
_cell_length_c [11.6743]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pr2HfCuS5]
_chemical_formula_sum '[Pr8 Hf4 Cu4 S20]'
_cell_volume [745.7966]
_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  0.1151  0.6939  1
  Pr  Pr1  4  0.0000  0.1256  0.3198  1
  Hf  Hf2  4  0.0000  0.1889  0.0162  1
  Cu  Cu3  4  0.0000  0.4373  0.4396  1
  S  S4  4  0.0000  0.0437  0.0447  1
  S  S5  4  0.0000  0.2929  0.6675  1
  S  S6  4  0.0000  0.3061  0.3629  1
  S  S7  4  0.0000  0.3473  0.0095  1
  S  S8  4  0.0000  0.4963  0.7700  1
]