data_[Li3Al21Ga36]
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-3]
_cell_length_a [11.4544]
_cell_length_b [11.4544]
_cell_length_c [9.7425]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [LiAl7Ga12]
_chemical_formula_sum '[Li3 Al21 Ga36]'
_cell_volume [1106.9978]
_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  3  0.0000  0.0000  0.0000  1.0
  Al  Al1  18  0.0065  0.1439  0.7618  1.0
  Al  Al2  3  0.0000  0.0000  0.5000  1.0
  Ga  Ga3  18  0.0420  0.2524  0.4196  1.0
  Ga  Ga4  18  0.0585  0.5586  0.6595  1.0
]