data_LiIn4Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   6.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiIn4Si
_chemical_formula_sum   'Li1 In4 Si1'
_cell_volume   157.58
_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  Li4  1  0.0  0.0  0.0  1.0
  In  In0  1  0.22  0.22  0.36  1.0
  In  In1  1  0.22  0.36  0.22  1.0
  In  In2  1  0.36  0.22  0.22  1.0
  In  In3  1  0.36  0.36  0.36  1.0
  Si  Si5  1  0.14  0.14  0.14  1.0

data_LiIn4Si
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.06
_cell_length_b   6.06
_cell_length_c   14.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiIn4Si
_chemical_formula_sum   'Li3 In12 Si3'
_cell_volume   472.75
_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
  In  In1  9  0.05  0.09  0.74  1.0
  In  In2  3  0.0  0.0  0.64  1.0
  Si  Si3  3  0.0  0.0  0.86  1.0

Li In In In In Si
Li In In In In Si 0 5 o o o 1 3 o o o 1 2 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
LiIn4Si crystallizes in the trigonal R3m space group. Li(1) is bonded in a distorted tetrahedral geometry to three equivalent In(1) and one Si(1) atom. All Li(1)-In(1) bond lengths are 3.18 Å. The Li(1)-Si(1) bond length is 2.13 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 5-coordinate geometry to one Li(1), one In(2), two equivalent In(1), and one Si(1) atom. The In(1)-In(2) bond length is 1.49 Å. Both In(1)-In(1) bond lengths are 0.86 Å. The In(1)-Si(1) bond length is 1.85 Å. In the second In site, In(2) is bonded in a 3-coordinate geometry to three equivalent In(1) atoms. Si(1) is bonded in a distorted single-bond geometry to one Li(1) and three equivalent In(1) atoms.