data_[Cu6Ir6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.7829]
_cell_length_b [2.6951]
_cell_length_c [6.3934]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8011]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [CuIr]
_chemical_formula_sum '[Cu6 Ir6]'
_cell_volume [162.2000]
_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  0.0030  0.0000  0.0135  1.0
  Cu  Cu1  2  0.1649  0.5000  0.3254  1.0
  Cu  Cu2  2  0.3871  0.0000  0.2757  1.0
  Ir  Ir3  2  0.0536  0.0000  0.6106  1.0
  Ir  Ir4  2  0.2238  0.5000  0.9426  1.0
  Ir  Ir5  2  0.3343  0.0000  0.6655  1.0
]