data_[Mg6Cu4Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mg  1.3100  1.5000  0.8600
  Cu  1.9000  1.3500  0.8200
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [4.4255]
_cell_length_b [4.4255]
_cell_length_c [10.9042]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Mg3Cu2Ir]
_chemical_formula_sum '[Mg6 Cu4 Ir2]'
_cell_volume [184.9436]
_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
[
  Mg  Mg0  2  0.0000  0.0000  0.2530  1
  Mg  Mg1  2  0.3333  0.6667  0.4185  1
  Mg  Mg2  2  0.3333  0.6667  0.9163  1
  Cu  Cu3  2  0.3333  0.6667  0.1746  1
  Cu  Cu4  1  0.0000  0.0000  0.0000  1
  Cu  Cu5  1  0.0000  0.0000  0.5000  1
  Ir  Ir6  2  0.3333  0.6667  0.6684  1
]