data_[Li12Ge12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Ge  2.0100  1.2500  0.7700
]
_symmetry_space_group_name_H-M [I4_1/amd]
_cell_length_a [4.0700]
_cell_length_b [4.0700]
_cell_length_c [23.3456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [141]
_chemical_formula_structural [LiGe]
_chemical_formula_sum '[Li12 Ge12]'
_cell_volume [386.7143]
_cell_formula_units_Z [12]
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  8  0.0000  0.0000  0.1631  1.0
  Li  Li1  4  0.0000  0.0000  0.0000  1.0
  Ge  Ge2  8  0.0000  0.0000  0.3273  1.0
  Ge  Ge3  4  0.0000  0.0000  0.5000  1.0
]