data_[Pr8Cu4Ge4Se20]
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
  Ge  2.0100  1.2500  0.7700
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.1860]
_cell_length_b [18.0897]
_cell_length_c [11.7730]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Pr2CuGeSe5]
_chemical_formula_sum '[Pr8 Cu4 Ge4 Se20]'
_cell_volume [891.4924]
_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  0.1137  0.6729  1.0
  Pr  Pr1  4  0.0000  0.1221  0.2936  1.0
  Cu  Cu2  4  0.0000  0.2550  0.1072  1.0
  Ge  Ge3  4  0.0000  0.4084  0.4662  1.0
  Se  Se4  4  0.0000  0.0397  0.0624  1.0
  Se  Se5  4  0.0000  0.3039  0.3165  1.0
  Se  Se6  4  0.0000  0.3063  0.6362  1.0
  Se  Se7  4  0.0000  0.3605  0.9863  1.0
  Se  Se8  4  0.0000  0.4931  0.2827  1.0
]