data_[Li12Sb6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P-62c]
_cell_length_a [7.8985]
_cell_length_b [7.8985]
_cell_length_c [6.5849]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [190]
_chemical_formula_structural [Li2Sb]
_chemical_formula_sum '[Li12 Sb6]'
_cell_volume [355.7724]
_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  6  0.0000  0.7142  0.0000  1.0
  Li  Li1  6  0.0039  0.3693  0.2500  1.0
  Sb  Sb2  4  0.3333  0.6667  0.9764  1.0
  Sb  Sb3  2  0.0000  0.0000  0.2500  1.0
]