data_[La6Al9Cu36Ir3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.1022]
_cell_length_b [6.1022]
_cell_length_c [28.1144]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [La2Al3Cu12Ir]
_chemical_formula_sum '[La6 Al9 Cu36 Ir3]'
_cell_volume [906.6391]
_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  6  0.0000  0.0000  0.3487  1
  Al  Al1  9  0.0000  0.5000  0.5000  1
  Cu  Cu2  18  0.0528  0.5264  0.5939  1
  Cu  Cu3  18  0.0717  0.5359  0.1181  1
  Ir  Ir4  3  0.0000  0.0000  0.0000  1
]