data_[Cu8Re8Ir8]
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
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.4793]
_cell_length_b [4.1210]
_cell_length_c [7.0372]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2671]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CuReIr]
_chemical_formula_sum '[Cu8 Re8 Ir8]'
_cell_volume [389.8186]
_cell_formula_units_Z [8]
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  0.0291  0.5000  0.8378  1
  Cu  Cu1  4  0.0699  0.0000  0.2689  1
  Re  Re2  4  0.2026  0.0000  0.5722  1
  Re  Re3  4  0.2232  0.5000  0.8094  1
  Ir  Ir4  4  0.0921  0.5000  0.5018  1
  Ir  Ir5  4  0.1615  0.5000  0.1253  1
]