data_[In1Cu1Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Cu  1.9000  1.3500  0.8200
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Pmmm]
_cell_length_a [2.8956]
_cell_length_b [4.5522]
_cell_length_c [4.7165]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [47]
_chemical_formula_structural [InCuIr2]
_chemical_formula_sum '[In1 Cu1 Ir2]'
_cell_volume [62.1695]
_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
[
  In  In0  1  0.0000  0.5000  0.5000  1
  Cu  Cu1  1  0.5000  0.5000  0.0000  1
  Ir  Ir2  1  0.0000  0.0000  0.0000  1
  Ir  Ir3  1  0.5000  0.0000  0.5000  1
]