data_[Li18Ga42]
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
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [8.5709]
_cell_length_b [8.5709]
_cell_length_c [17.4215]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li3Ga7]
_chemical_formula_sum '[Li18 Ga42]'
_cell_volume [1108.3346]
_cell_formula_units_Z [6]
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  0.0671  0.5336  0.4120  1.0
  Ga  Ga1  18  0.0173  0.5086  0.8033  1.0
  Ga  Ga2  18  0.1054  0.2107  0.3860  1.0
  Ga  Ga3  6  0.0000  0.0000  0.0757  1.0
]