data_[La3Fe3Ir3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Fe  1.8300  1.4000  0.8525
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [6.9716]
_cell_length_b [6.9716]
_cell_length_c [4.1764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [LaFeIr]
_chemical_formula_sum '[La3 Fe3 Ir3]'
_cell_volume [175.7891]
_cell_formula_units_Z [3]
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
[
  La  La0  3  0.0000  0.5740  0.0000  1
  Fe  Fe1  3  0.0000  0.1991  0.5000  1
  Ir  Ir2  2  0.3333  0.6667  0.5000  1
  Ir  Ir3  1  0.0000  0.0000  0.0000  1
]