data_[Li96Ge56]
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 [Pnma]
_cell_length_a [8.8076]
_cell_length_b [20.1294]
_cell_length_c [14.6537]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li12Ge7]
_chemical_formula_sum '[Li96 Ge56]'
_cell_volume [2597.9881]
_cell_formula_units_Z [8]
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  0.0084  0.6256  0.0262  1
  Li  Li1  8  0.1110  0.6867  0.3441  1
  Li  Li2  8  0.1214  0.6650  0.6593  1
  Li  Li3  8  0.1262  0.6461  0.8597  1
  Li  Li4  8  0.1279  0.5314  0.7427  1
  Li  Li5  8  0.1294  0.0273  0.5670  1
  Li  Li6  8  0.1294  0.1127  0.7639  1
  Li  Li7  8  0.1319  0.0046  0.9321  1
  Li  Li8  8  0.1368  0.1722  0.5224  1
  Li  Li9  8  0.1376  0.6883  0.1608  1
  Li  Li10  8  0.1612  0.6131  0.4945  1
  Li  Li11  4  0.1142  0.2500  0.1303  1
  Li  Li12  4  0.1615  0.2500  0.3313  1
  Ge  Ge13  8  0.1083  0.0665  0.3899  1
  Ge  Ge14  8  0.1187  0.5531  0.3364  1
  Ge  Ge15  8  0.1195  0.5558  0.1653  1
  Ge  Ge16  8  0.1258  0.1358  0.2478  1
  Ge  Ge17  8  0.1303  0.0620  0.1101  1
  Ge  Ge18  4  0.1154  0.7500  0.5136  1
  Ge  Ge19  4  0.1234  0.7500  0.9898  1
  Ge  Ge20  4  0.1269  0.2500  0.7554  1
  Ge  Ge21  4  0.1320  0.2500  0.9293  1
]