data_[Fe1Mo1Ir2]
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 [P4mm]
_cell_length_a [2.7193]
_cell_length_b [2.7193]
_cell_length_c [7.6479]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [FeMoIr2]
_chemical_formula_sum '[Fe1 Mo1 Ir2]'
_cell_volume [56.5547]
_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
[
  Fe  Fe0  1  0.5000  0.5000  0.7595  1
  Mo  Mo1  1  0.0000  0.0000  0.5063  1
  Ir  Ir2  1  0.0000  0.0000  0.9851  1
  Ir  Ir3  1  0.5000  0.5000  0.2490  1
]