data_[Al2Cr2Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Cr  1.6600  1.4000  0.9400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [4.1088]
_cell_length_b [2.7308]
_cell_length_c [9.9304]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [AlCrIr2]
_chemical_formula_sum '[Al2 Cr2 Ir4]'
_cell_volume [111.4204]
_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
[
  Al  Al0  2  0.0000  0.0000  0.2976  1
  Cr  Cr1  2  0.5000  0.0000  0.4519  1
  Ir  Ir2  2  0.0000  0.0000  0.0385  1
  Ir  Ir3  2  0.5000  0.0000  0.7121  1
]