data_[Al3In3Sn2Ir1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.4416]
_cell_length_b [7.4416]
_cell_length_c [4.1061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [Al3In3Sn2Ir]
_chemical_formula_sum '[Al3 In3 Sn2 Ir1]'
_cell_volume [196.9177]
_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
[
  Al  Al0  3  0.0000  0.2199  0.5000  1
  In  In1  3  0.0000  0.6277  0.0000  1
  Sn  Sn2  2  0.3333  0.6667  0.5000  1
  Ir  Ir3  1  0.0000  0.0000  0.0000  1
]