data_[Pr8Tm4Cu4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Tm  1.2500  1.7500  1.0950
  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 [3.8899]
_cell_length_b [16.7213]
_cell_length_c [11.5415]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pr2TmCuS5]
_chemical_formula_sum '[Pr8 Tm4 Cu4 S20]'
_cell_volume [750.7044]
_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  0.1090  0.6871  1.0
  Pr  Pr1  4  0.0000  0.1232  0.3107  1.0
  Tm  Tm2  4  0.0000  0.1951  0.0106  1.0
  Cu  Cu3  4  0.0000  0.4416  0.4544  1.0
  S  S4  4  0.0000  0.0440  0.0586  1.0
  S  S5  4  0.0000  0.2886  0.6700  1.0
  S  S6  4  0.0000  0.3118  0.3515  1.0
  S  S7  4  0.0000  0.3555  0.0020  1.0
  S  S8  4  0.0000  0.4987  0.7790  1.0
]