data_[Li18Ga36Ir3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ga  1.8100  1.3000  0.7600
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [10.1199]
_cell_length_b [10.1199]
_cell_length_c [10.6278]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li6Ga12Ir]
_chemical_formula_sum '[Li18 Ga36 Ir3]'
_cell_volume [942.5963]
_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  0.0253  0.4298  0.7145  1.0
  Ga  Ga1  18  0.0502  0.1896  0.8228  1.0
  Ga  Ga2  18  0.0533  0.8599  0.4042  1.0
  Ir  Ir3  3  0.0000  0.0000  0.0000  1.0
]