data_[Pr4Cu4Se8]
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
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [6.7848]
_cell_length_b [7.5512]
_cell_length_c [7.2485]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.6462]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [PrCuSe2]
_chemical_formula_sum '[Pr4 Cu4 Se8]'
_cell_volume [368.8674]
_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  0.3070  0.0461  0.2007  1.0
  Cu  Cu1  4  0.0684  0.6607  0.0463  1.0
  Se  Se2  4  0.0967  0.1120  0.7784  1.0
  Se  Se3  4  0.4164  0.7236  0.0020  1.0
]