data_[Cu4Re2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Re  1.9000  1.3500  0.7125
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [5.3549]
_cell_length_b [6.8285]
_cell_length_c [18.5230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Cu2ReSe3]
_chemical_formula_sum '[Cu4 Re2 Se6]'
_cell_volume [677.3059]
_cell_formula_units_Z [2]
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
[
  Cu  Cu0  4  0.3645  0.1789  0.4455  1
  Re  Re1  2  0.2279  0.5000  0.5217  1
  Se  Se2  4  0.4876  0.2519  0.5925  1
  Se  Se3  2  0.4922  0.5000  0.4023  1
]