data_[Li6Al45Ga6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Al  1.6100  1.2500  0.6750
  Ga  1.8100  1.3000  0.7600
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [9.4605]
_cell_length_b [9.4605]
_cell_length_c [13.6045]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li2Al15Ga2]
_chemical_formula_sum '[Li6 Al45 Ga6]'
_cell_volume [1054.4939]
_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  6  0.0000  0.0000  0.1074  1
  Al  Al1  18  0.0000  0.2942  0.0000  1
  Al  Al2  18  0.0057  0.5028  0.1453  1
  Al  Al3  9  0.0000  0.5000  0.5000  1
  Ga  Ga4  6  0.0000  0.0000  0.3820  1
]