data_[Cu3Re6Ir3]
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 [R3m]
_cell_length_a [2.7527]
_cell_length_b [2.7527]
_cell_length_c [26.3626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CuRe2Ir]
_chemical_formula_sum '[Cu3 Re6 Ir3]'
_cell_volume [172.9971]
_cell_formula_units_Z [3]
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
[
  Re  Re0  3  0.0000  0.0000  0.0003  1
  Re  Re1  3  0.0000  0.0000  0.2498  1
  Cu  Cu2  3  0.0000  0.0000  0.4997  1
  Ir  Ir3  3  0.0000  0.0000  0.7502  1
]