data_LiSi4Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   5.37
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiSi4Bi
_chemical_formula_sum   'Li1 Si4 Bi1'
_cell_volume   109.29
_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  Li1  1  0.0  0.0  0.0  1.0
  Si  Si2  1  0.77  0.77  0.82  1.0
  Si  Si3  1  0.77  0.82  0.77  1.0
  Si  Si4  1  0.82  0.77  0.77  1.0
  Si  Si5  1  0.82  0.82  0.82  1.0
  Bi  Bi0  1  0.69  0.69  0.69  1.0

data_LiSi4Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.37
_cell_length_b   5.37
_cell_length_c   13.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   LiSi4Bi
_chemical_formula_sum   'Li3 Si12 Bi3'
_cell_volume   327.87
_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  0.02  0.03  0.21  1.0
  Si  Si2  3  0.0  0.0  0.18  1.0
  Bi  Bi3  3  0.0  0.0  0.31  1.0

Li Si Si Si Si Bi
Li Si Si Si Si Bi 0 4 - - - 0 3 - - - 0 2 - - - 0 1 - - - 0 5 - - o 0 5 - o - 0 5 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 
LiSi4Bi crystallizes in the trigonal R3m space group. Li(1) is bonded to one Si(2) and three equivalent Bi(1) atoms to form distorted corner-sharing LiSiBi3 trigonal pyramids. The Li(1)-Si(2) bond length is 2.38 Å. All Li(1)-Bi(1) bond lengths are 3.12 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 2-coordinate geometry to one Si(2), two equivalent Si(1), and one Bi(1) atom. The Si(1)-Si(2) bond length is 0.45 Å. Both Si(1)-Si(1) bond lengths are 0.26 Å. The Si(1)-Bi(1) bond length is 1.25 Å. In the second Si site, Si(2) is bonded in a 4-coordinate geometry to one Li(1) and three equivalent Si(1) atoms. Bi(1) is bonded to three equivalent Li(1) and three equivalent Si(1) atoms to form distorted corner-sharing BiLi3Si3 pentagonal pyramids.