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 [P-1]
_cell_length_a [4.7496]
_cell_length_b [17.9973]
_cell_length_c [17.9973]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CuSe]
_chemical_formula_sum '[Cu6 Se6]'
_cell_volume [1332.3021]
_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  0.2289  0.4464  0.8900  1
  Cu  Cu1  2  0.2567  0.6206  0.0782  1
  Cu  Cu2  2  0.2569  0.4542  0.0751  1
  Se  Se3  2  0.2412  0.3403  0.9305  1
  Se  Se4  2  0.2414  0.5941  0.9349  1
  Se  Se5  2  0.3239  0.5936  0.1922  1
]