data_[Pr8Ti4Cu4S20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Ti  1.5400  1.4000  0.8517
  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 [3.8328]
_cell_length_b [16.5973]
_cell_length_c [11.3591]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pr2TiCuS5]
_chemical_formula_sum '[Pr8 Ti4 Cu4 S20]'
_cell_volume [722.5864]
_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  0.1170  0.6955  1.0
  Pr  Pr1  4  0.0000  0.1272  0.3102  1.0
  Ti  Ti2  4  0.0000  0.1908  0.0128  1.0
  Cu  Cu3  4  0.0000  0.4322  0.4471  1.0
  S  S4  4  0.0000  0.0527  0.0522  1.0
  S  S5  4  0.0000  0.2904  0.6608  1.0
  S  S6  4  0.0000  0.3043  0.3643  1.0
  S  S7  4  0.0000  0.3477  0.0061  1.0
  S  S8  4  0.0000  0.4986  0.7749  1.0
]