data_[Cu6Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [11.2210]
_cell_length_b [3.7907]
_cell_length_c [6.6213]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.7569]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CuSe]
_chemical_formula_sum '[Cu6 Se6]'
_cell_volume [234.1600]
_cell_formula_units_Z [6]
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  2  0.0735  0.5000  0.6247  1.0
  Cu  Cu1  2  0.1137  0.0000  0.0691  1.0
  Cu  Cu2  2  0.4269  0.0000  0.8143  1.0
  Se  Se3  2  0.1053  0.5000  0.2724  1.0
  Se  Se4  2  0.2236  0.0000  0.8488  1.0
  Se  Se5  2  0.3903  0.5000  0.5374  1.0
]