data_Li2CaBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   5.23
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2CaBi
_chemical_formula_sum   'Li2 Ca1 Bi1'
_cell_volume   100.93
_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  Li2  1  0.85  0.85  0.85  1.0
  Li  Li3  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.7  0.7  0.7  1.0
  Bi  Bi0  1  0.54  0.54  0.54  1.0

data_Li2CaBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.23
_cell_length_b   5.23
_cell_length_c   12.8
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Li2CaBi
_chemical_formula_sum   'Li6 Ca3 Bi3'
_cell_volume   302.8
_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
  Li  Li1  3  0.0  0.0  0.15  1.0
  Ca  Ca2  3  0.0  0.0  0.3  1.0
  Bi  Bi3  3  0.0  0.0  0.46  1.0

Li Li Ca Bi
Li2CaBi crystallizes in the trigonal R3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one Li(2), one Ca(1), and three equivalent Bi(1) atoms to form corner-sharing LiLiCaBi3 trigonal bipyramids. The Li(1)-Li(2) bond length is 1.95 Å. The Li(1)-Ca(1) bond length is 1.95 Å. All Li(1)-Bi(1) bond lengths are 3.04 Å. In the second Li site, Li(2) is bonded in a distorted single-bond geometry to one Li(1) atom. Ca(1) is bonded in a 2-coordinate geometry to one Li(1) and one Bi(1) atom. The Ca(1)-Bi(1) bond length is 1.95 Å. Bi(1) is bonded in a distorted single-bond geometry to three equivalent Li(1) and one Ca(1) atom.