data_[Cu3Ir1]
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 [Pmm2]
_cell_length_a [2.6860]
_cell_length_b [4.2759]
_cell_length_c [4.3956]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Cu3Ir]
_chemical_formula_sum '[Cu3 Ir1]'
_cell_volume [50.4829]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.9827  1.0
  Cu  Cu1  1  0.5000  0.0000  0.4797  1.0
  Cu  Cu2  1  0.5000  0.5000  0.8511  1.0
  Ir  Ir3  1  0.0000  0.5000  0.3531  1.0
]