data_[La4Ni4Ir4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ni  1.9100  1.3500  0.7400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.7932]
_cell_length_b [4.2800]
_cell_length_c [5.5299]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3998]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [LaNiIr]
_chemical_formula_sum '[La4 Ni4 Ir4]'
_cell_volume [229.8563]
_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  4  0.1992  0.0000  0.7390  1.0
  Ni  Ni1  4  0.0685  0.0000  0.2249  1.0
  Ir  Ir2  2  0.0000  0.5000  0.0000  1.0
  Ir  Ir3  2  0.0000  0.5000  0.5000  1.0
]