data_[Li36Ga3Cu21]
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
  Cu  1.9000  1.3500  0.8200
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [10.5449]
_cell_length_b [10.5449]
_cell_length_c [9.0073]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Li12GaCu7]
_chemical_formula_sum '[Li36 Ga3 Cu21]'
_cell_volume [867.3834]
_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  0.0000  0.2671  0.5000  1.0
  Li  Li1  18  0.0834  0.1668  0.2490  1.0
  Ga  Ga2  3  0.0000  0.0000  0.0000  1.0
  Cu  Cu3  18  0.0622  0.5311  0.6196  1.0
  Cu  Cu4  3  0.0000  0.0000  0.5000  1.0
]