data_[Fe2As2Ir2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  As  2.1800  1.1500  0.6600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [5.5719]
_cell_length_b [2.8765]
_cell_length_c [6.0275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.9906]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [FeAsIr]
_chemical_formula_sum '[Fe2 As2 Ir2]'
_cell_volume [89.5782]
_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  0.0787  0.5000  0.3135  1
  As  As1  2  0.3129  0.0000  0.6510  1
  Ir  Ir2  2  0.2543  0.0000  0.0421  1
]