data_LiSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.15
_cell_length_b   7.15
_cell_length_c   7.15
_cell_angle_alpha   99.1
_cell_angle_beta   99.1
_cell_angle_gamma   133.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSi
_chemical_formula_sum   'Li8 Si8'
_cell_volume   244.53
_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  1  0.25  0.26  0.03  1.0
  Li  Li1  1  0.38  0.89  0.82  1.0
  Li  Li2  1  0.26  0.75  0.66  1.0
  Li  Li3  1  0.39  0.38  0.18  1.0
  Li  Li4  1  0.89  0.26  0.24  1.0
  Li  Li5  1  0.74  0.89  0.45  1.0
  Li  Li6  1  0.9  0.75  0.61  1.0
  Li  Li7  1  0.75  0.38  0.39  1.0
  Si  Si8  1  0.02  0.76  0.01  1.0
  Si  Si9  1  0.76  0.61  0.75  1.0
  Si  Si10  1  0.87  0.02  0.59  1.0
  Si  Si11  1  0.61  0.87  0.17  1.0
  Si  Si12  1  0.66  0.76  0.25  1.0
  Si  Si13  1  0.76  0.98  0.68  1.0
  Si  Si14  1  0.87  0.66  0.83  1.0
  Si  Si15  1  0.98  0.87  0.1  1.0

data_LiSi
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.69
_cell_length_b   7.15
_cell_length_c   7.15
_cell_angle_alpha   80.9
_cell_angle_beta   66.56
_cell_angle_gamma   66.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSi
_chemical_formula_sum   'Li8 Si8'
_cell_volume   244.53
_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  1  0.26  0.63  0.76  1.0
  Li  Li1  1  0.26  0.99  0.97  1.0
  Li  Li2  1  0.38  0.01  0.82  1.0
  Li  Li3  1  0.38  0.37  0.61  1.0
  Li  Li4  1  0.75  0.15  0.39  1.0
  Li  Li5  1  0.75  0.51  0.34  1.0
  Li  Li6  1  0.89  0.49  0.18  1.0
  Li  Li7  1  0.89  0.85  0.55  1.0
  Si  Si8  1  0.02  0.85  0.41  1.0
  Si  Si9  1  0.61  0.15  0.25  1.0
  Si  Si10  1  0.66  0.21  0.17  1.0
  Si  Si11  1  0.76  0.26  0.99  1.0
  Si  Si12  1  0.76  0.9  0.75  1.0
  Si  Si13  1  0.87  0.1  0.9  1.0
  Si  Si14  1  0.87  0.74  0.83  1.0
  Si  Si15  1  0.98  0.79  0.32  1.0

Li Li Li Li Li Li Li Li Si Si Si Si Si Si Si Si
Li Li Li Li Li Li Li Li Si Si Si Si Si Si Si Si 0 3 o o o 1 2 o o o 4 7 o o o 4 11 o - o 5 10 o + o 5 12 o o o 6 9 o o o 6 7 o o o 8 14 - o - 8 15 - o o 9 14 o o o 10 13 o - o 11 12 o o o 
Si(Li) crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one Li(4) and one Si(8) atom. The Li(1)-Li(4) bond length is 1.07 Å. The Li(1)-Si(8) bond length is 2.26 Å. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to one Li(3) and one Si(1) atom. The Li(2)-Li(3) bond length is 1.08 Å. The Li(2)-Si(1) bond length is 2.73 Å. In the third Li site, Li(3) is bonded in a 2-coordinate geometry to one Li(2), one Li(8), and one Si(6) atom. The Li(3)-Li(8) bond length is 2.64 Å. The Li(3)-Si(6) bond length is 2.71 Å. In the fourth Li site, Li(4) is bonded in a distorted bent 120 degrees geometry to one Li(1), one Li(8), and one Si(5) atom. The Li(4)-Li(8) bond length is 2.78 Å. The Li(4)-Si(5) bond length is 1.90 Å. In the fifth Li site, Li(5) is bonded in a distorted single-bond geometry to one Li(8) and one Si(4) atom. The Li(5)-Li(8) bond length is 2.02 Å. The Li(5)-Si(4) bond length is 1.90 Å. In the sixth Li site, Li(6) is bonded in a bent 150 degrees geometry to one Si(3) and one Si(5) atom. The Li(6)-Si(3) bond length is 0.99 Å. The Li(6)-Si(5) bond length is 1.31 Å. In the seventh Li site, Li(7) is bonded in a distorted single-bond geometry to one Li(8) and one Si(2) atom. The Li(7)-Li(8) bond length is 2.20 Å. The Li(7)-Si(2) bond length is 1.48 Å. In the eighth Li site, Li(8) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(5), one Li(7), and one Si(2) atom. The Li(8)-Si(2) bond length is 2.74 Å. There are eight inequivalent Si sites. In the first Si site, Si(1) is bonded in a 3-coordinate geometry to one Li(2), one Si(7), and one Si(8) atom. The Si(1)-Si(7) bond length is 1.21 Å. The Si(1)-Si(8) bond length is 1.18 Å. In the second Si site, Si(2) is bonded in a distorted water-like geometry to one Li(7), one Li(8), and one Si(7) atom. The Si(2)-Si(7) bond length is 0.74 Å. In the third Si site, Si(3) is bonded in a distorted single-bond geometry to one Li(6) and one Si(6) atom. The Si(3)-Si(6) bond length is 1.00 Å. In the fourth Si site, Si(4) is bonded in a 2-coordinate geometry to one Li(5) and one Si(5) atom. The Si(4)-Si(5) bond length is 1.25 Å. In the fifth Si site, Si(5) is bonded in a 3-coordinate geometry to one Li(4), one Li(6), and one Si(4) atom. In the sixth Si site, Si(6) is bonded in a distorted single-bond geometry to one Li(3) and one Si(3) atom. In the seventh Si site, Si(7) is bonded in a 2-coordinate geometry to one Si(1) and one Si(2) atom. In the eighth Si site, Si(8) is bonded in a 2-coordinate geometry to one Li(1) and one Si(1) atom.