data_[Pr8Sc4Cu4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Pr  1.1300  1.8500  1.0600
  Sc  1.3600  1.6000  0.8850
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9984]
_cell_length_b [17.3614]
_cell_length_c [11.9117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pr2ScCuSe5]
_chemical_formula_sum '[Pr8 Sc4 Cu4 Se20]'
_cell_volume [826.8927]
_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  0.1107  0.6884  1.0
  Pr  Pr1  4  0.0000  0.1255  0.3089  1.0
  Sc  Sc2  4  0.0000  0.1920  0.0117  1.0
  Cu  Cu3  4  0.0000  0.4313  0.4539  1.0
  Se  Se4  4  0.0000  0.0474  0.0601  1.0
  Se  Se5  4  0.0000  0.2870  0.6647  1.0
  Se  Se6  4  0.0000  0.3074  0.3532  1.0
  Se  Se7  4  0.0000  0.3514  0.0019  1.0
  Se  Se8  4  0.0000  0.4993  0.7811  1.0
]