data_[Fe2Mo2Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Mo  2.1600  1.4500  0.7750
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [9.0242]
_cell_length_b [2.7391]
_cell_length_c [4.6949]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.1246]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [FeMoIr2]
_chemical_formula_sum '[Fe2 Mo2 Ir4]'
_cell_volume [114.2403]
_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  0.2544  0.0000  0.7652  1
  Mo  Mo1  2  0.4980  0.0000  0.4902  1
  Ir  Ir2  2  0.0008  0.0000  0.9823  1
  Ir  Ir3  2  0.2469  0.5000  0.2622  1
]