data_[La8Mo4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Mo  2.1600  1.4500  0.7750
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [7.9084]
_cell_length_b [7.9084]
_cell_length_c [6.3027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [La2MoIr]
_chemical_formula_sum '[La8 Mo4 Ir4]'
_cell_volume [394.1840]
_cell_formula_units_Z [4]
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  8  0.2289  0.7500  0.1250  1
  Mo  Mo1  4  0.0000  0.0000  0.5000  1
  Ir  Ir2  4  0.0000  0.0000  0.0000  1
]