data_[La12Ni4Ir4]
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 [14.5884]
_cell_length_b [4.3074]
_cell_length_c [9.7583]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.1008]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La3NiIr]
_chemical_formula_sum '[La12 Ni4 Ir4]'
_cell_volume [592.0157]
_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  0.0385  0.0000  0.8028  1
  La  La1  4  0.1418  0.5000  0.5041  1
  La  La2  4  0.1865  0.5000  0.1257  1
  Ni  Ni3  4  0.1739  0.5000  0.8132  1
  Ir  Ir4  4  0.1634  0.0000  0.3121  1
]