data_[La20Ir12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  La  1.1000  1.9500  1.1720
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [6.8011]
_cell_length_b [16.9738]
_cell_length_c [7.9532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.1216]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [La5Ir3]
_chemical_formula_sum '[La20 Ir12]'
_cell_volume [894.1566]
_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  0.1831  0.3060  0.6994  1.0
  La  La1  8  0.2334  0.1080  0.8780  1.0
  La  La2  4  0.2390  0.0000  0.4658  1.0
  Ir  Ir3  4  0.0000  0.1546  0.5000  1.0
  Ir  Ir4  4  0.0000  0.2473  0.0000  1.0
  Ir  Ir5  4  0.0413  0.5000  0.7979  1.0
]