The crystal structure described by Li3BiS3 crystallizes in the cubic P2_13 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal non-coplanar geometry to three equivalent S(1) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to three equivalent S(1) atoms. Bi(1) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. S(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), two equivalent Li(2), and two equivalent Bi(1) atoms. is represented by the CIF card [CIF]
data_Li3BiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.139
_cell_length_b   8.139
_cell_length_c   8.139
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   539.197
_cell_formula_units_Z   4
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  0.031  0.969  0.469  1.0
  Li  Li1  1  0.179  0.679  0.821  1.0
  Li  Li2  1  0.204  0.296  0.704  1.0
  Li  Li3  1  0.296  0.704  0.204  1.0
  Li  Li4  1  0.321  0.321  0.321  1.0
  Li  Li5  1  0.469  0.031  0.969  1.0
  Li  Li6  1  0.531  0.531  0.531  1.0
  Li  Li7  1  0.679  0.821  0.179  1.0
  Li  Li8  1  0.704  0.204  0.296  1.0
  Li  Li9  1  0.796  0.796  0.796  1.0
  Li  Li10  1  0.821  0.179  0.679  1.0
  Li  Li11  1  0.969  0.469  0.031  1.0
  Bi  Bi12  1  0.076  0.076  0.076  1.0
  Bi  Bi13  1  0.424  0.924  0.576  1.0
  Bi  Bi14  1  0.576  0.424  0.924  1.0
  Bi  Bi15  1  0.924  0.576  0.424  1.0
  S  S16  1  0.994  0.749  0.123  1.0
  S  S17  1  0.123  0.994  0.749  1.0
  S  S18  1  0.251  0.623  0.506  1.0
  S  S19  1  0.249  0.377  0.006  1.0
  S  S20  1  0.377  0.006  0.249  1.0
  S  S21  1  0.506  0.251  0.623  1.0
  S  S22  1  0.494  0.751  0.877  1.0
  S  S23  1  0.623  0.506  0.251  1.0
  S  S24  1  0.751  0.877  0.494  1.0
  S  S25  1  0.749  0.123  0.994  1.0
  S  S26  1  0.877  0.494  0.751  1.0
  S  S27  1  0.006  0.249  0.377  1.0
[/CIF]
.
The crystal structure described by Li3BiS3 crystallizes in the cubic P2_13 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal non-coplanar geometry to three equivalent S(1) atoms. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. In the third Li site, Li(3) is bonded in a 3-coordinate geometry to three equivalent S(1) atoms. Bi(1) is bonded in a 6-coordinate geometry to six equivalent S(1) atoms. S(1) is bonded in a 6-coordinate geometry to one Li(1), one Li(3), two equivalent Li(2), and two equivalent Bi(1) atoms. is represented by the CIF card [CIF]
data_Li3BiS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.139
_cell_length_b   8.139
_cell_length_c   8.139
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   539.197
_cell_formula_units_Z   4
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  0.031  0.969  0.469  1.0
  Li  Li1  1  0.179  0.679  0.821  1.0
  Li  Li2  1  0.204  0.296  0.704  1.0
  Li  Li3  1  0.296  0.704  0.204  1.0
  Li  Li4  1  0.321  0.321  0.321  1.0
  Li  Li5  1  0.469  0.031  0.969  1.0
  Li  Li6  1  0.531  0.531  0.531  1.0
  Li  Li7  1  0.679  0.821  0.179  1.0
  Li  Li8  1  0.704  0.204  0.296  1.0
  Li  Li9  1  0.796  0.796  0.796  1.0
  Li  Li10  1  0.821  0.179  0.679  1.0
  Li  Li11  1  0.969  0.469  0.031  1.0
  Bi  Bi12  1  0.076  0.076  0.076  1.0
  Bi  Bi13  1  0.424  0.924  0.576  1.0
  Bi  Bi14  1  0.576  0.424  0.924  1.0
  Bi  Bi15  1  0.924  0.576  0.424  1.0
  S  S16  1  0.994  0.749  0.123  1.0
  S  S17  1  0.123  0.994  0.749  1.0
  S  S18  1  0.251  0.623  0.506  1.0
  S  S19  1  0.249  0.377  0.006  1.0
  S  S20  1  0.377  0.006  0.249  1.0
  S  S21  1  0.506  0.251  0.623  1.0
  S  S22  1  0.494  0.751  0.877  1.0
  S  S23  1  0.623  0.506  0.251  1.0
  S  S24  1  0.751  0.877  0.494  1.0
  S  S25  1  0.749  0.123  0.994  1.0
  S  S26  1  0.877  0.494  0.751  1.0
  S  S27  1  0.006  0.249  0.377  1.0
[/CIF]
.