data_[Li96Si56]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [8.5362]
_cell_length_b [19.6349]
_cell_length_c [14.3138]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Li12Si7]
_chemical_formula_sum '[Li96 Si56]'
_cell_volume [2399.0921]
_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  0.0024  0.1251  0.9722  1
  Li  Li1  8  0.1085  0.1869  0.6563  1
  Li  Li2  8  0.1227  0.1658  0.3403  1
  Li  Li3  8  0.1276  0.1447  0.1386  1
  Li  Li4  8  0.1295  0.0317  0.2566  1
  Li  Li5  8  0.1301  0.5280  0.4342  1
  Li  Li6  8  0.1308  0.6126  0.2364  1
  Li  Li7  8  0.1330  0.5047  0.0673  1
  Li  Li8  8  0.1375  0.1886  0.8378  1
  Li  Li9  8  0.1381  0.6715  0.4782  1
  Li  Li10  8  0.1570  0.1115  0.5049  1
  Li  Li11  4  0.1131  0.7500  0.8692  1
  Li  Li12  4  0.1640  0.7500  0.6670  1
  Si  Si13  8  0.1064  0.5651  0.6140  1
  Si  Si14  8  0.1177  0.0505  0.6663  1
  Si  Si15  8  0.1192  0.0531  0.8313  1
  Si  Si16  8  0.1242  0.6321  0.7518  1
  Si  Si17  8  0.1311  0.5609  0.8859  1
  Si  Si18  4  0.1153  0.2500  0.0075  1
  Si  Si19  4  0.1224  0.2500  0.4883  1
  Si  Si20  4  0.1285  0.7500  0.2362  1
  Si  Si21  4  0.1330  0.7500  0.0701  1
]