data_[Al16Mo2Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Mo  2.1600  1.4500  0.7750
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [4.0693]
_cell_length_b [7.5072]
_cell_length_c [11.0593]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Al8MoIr2]
_chemical_formula_sum '[Al16 Mo2 Ir4]'
_cell_volume [337.8485]
_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  8  0.0000  0.2197  0.3410  1
  Al  Al1  4  0.0000  0.0000  0.1500  1
  Al  Al2  4  0.0000  0.3125  0.0000  1
  Mo  Mo3  2  0.0000  0.5000  0.5000  1
  Ir  Ir4  4  0.0000  0.5000  0.2014  1
]