data_[Cu6Rh2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Rh  2.2800  1.3500  0.7450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [19.9104]
_cell_length_b [7.3770]
_cell_length_c [5.3501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Cu3RhSe3]
_chemical_formula_sum '[Cu6 Rh2 Se6]'
_cell_volume [785.8135]
_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  0.4060  0.4571  0.2446  1
  Cu  Cu1  2  0.5000  0.0047  0.3457  1
  Rh  Rh2  2  0.5000  0.3014  0.6077  1
  Se  Se3  4  0.3767  0.2626  0.5721  1
  Se  Se4  2  0.5000  0.2770  0.0876  1
]