data_[Cu6B2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  B  2.0400  0.8500  0.4100
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [7.1328]
_cell_length_b [7.7907]
_cell_length_c [18.3224]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Cu3BSe3]
_chemical_formula_sum '[Cu6 B2 Se6]'
_cell_volume [1018.1718]
_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  0.1343  0.1747  0.5029  1
  Cu  Cu1  2  0.1678  0.5000  0.4867  1
  B  B2  2  0.4063  0.5000  0.5373  1
  Se  Se3  4  0.4144  0.1650  0.4296  1
  Se  Se4  2  0.0912  0.0000  0.6110  1
]