data_[Li18H36Ir3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  H  2.2000  0.2500  0.0000
  Ir  2.2000  1.3500  0.7650
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.0355]
_cell_length_b [8.0355]
_cell_length_c [8.2988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Li6H12Ir]
_chemical_formula_sum '[Li18 H36 Ir3]'
_cell_volume [464.0519]
_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  0.0803  0.5178  0.3319  1
  H  H1  18  0.0155  0.1822  0.8874  1
  H  H2  18  0.0318  0.5041  0.0463  1
  Ir  Ir3  3  0.0000  0.0000  0.0000  1
]