data_[Fe4Cu2Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Cu  1.9000  1.3500  0.8200
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.6393]
_cell_length_b [2.6866]
_cell_length_c [4.5138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [102.4816]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Fe2CuIr]
_chemical_formula_sum '[Fe4 Cu2 Ir2]'
_cell_volume [102.2886]
_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
[
  Fe  Fe0  2  0.0043  0.0000  0.9946  1.0
  Fe  Fe1  2  0.2468  0.5000  0.2517  1.0
  Cu  Cu2  2  0.2523  0.0000  0.7607  1.0
  Ir  Ir3  2  0.4966  0.0000  0.4930  1.0
]