data_LiSi4Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   5.27
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSi4Sn
_chemical_formula_sum   'Li1 Si4 Sn1'
_cell_volume   103.39
_cell_formula_units_Z   1
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  0.0  0.0  0.0  1.0
  Si  Si1  1  0.67  0.67  0.78  1.0
  Si  Si2  1  0.67  0.78  0.67  1.0
  Si  Si3  1  0.78  0.67  0.67  1.0
  Si  Si4  1  0.78  0.78  0.78  1.0
  Sn  Sn5  1  0.59  0.59  0.59  1.0

data_LiSi4Sn
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.27
_cell_length_b   5.27
_cell_length_c   12.9
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiSi4Sn
_chemical_formula_sum   'Li3 Si12 Sn3'
_cell_volume   310.18
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Si  Si1  9  0.04  0.07  0.29  1.0
  Si  Si2  3  0.0  0.0  0.22  1.0
  Sn  Sn3  3  0.0  0.0  0.41  1.0

Li Si Si Si Si Sn
LiSnSi4 crystallizes in the trigonal R3m space group. Li(1) is bonded in a distorted single-bond geometry to three equivalent Sn(1), one Si(2), and six equivalent Si(1) atoms. All Li(1)-Sn(1) bond lengths are 3.21 Å. The Li(1)-Si(2) bond length is 2.85 Å. All Li(1)-Si(1) bond lengths are 2.94 Å. Sn(1) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent Si(1) atoms. All Sn(1)-Si(1) bond lengths are 1.57 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 2-coordinate geometry to two equivalent Li(1), one Sn(1), one Si(2), and two equivalent Si(1) atoms. The Si(1)-Si(2) bond length is 0.99 Å. Both Si(1)-Si(1) bond lengths are 0.57 Å. In the second Si site, Si(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1) and three equivalent Si(1) atoms.