data_[Li18In36Ir3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  In  1.7800  1.5500  0.9400
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.9116]
_cell_length_b [10.9116]
_cell_length_c [12.0947]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li6In12Ir]
_chemical_formula_sum '[Li18 In36 Ir3]'
_cell_volume [1247.0995]
_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
[
  Li  Li0  18  0.0329  0.6054  0.7142  1.0
  In  In1  18  0.0317  0.8408  0.8359  1.0
  In  In2  18  0.0462  0.1992  0.4041  1.0
  Ir  Ir3  3  0.0000  0.0000  0.0000  1.0
]