data_Li2ZrBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36
_cell_length_b   5.36
_cell_length_c   5.36
_cell_angle_alpha   131.12
_cell_angle_beta   131.12
_cell_angle_gamma   71.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZrBi
_chemical_formula_sum   'Li2 Zr1 Bi1'
_cell_volume   85.55
_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
  Li  Li2  1  0.22  0.0  0.17  1.0
  Zr  Zr3  1  0.0  0.0  0.35  1.0
  Bi  Bi0  1  0.0  0.22  0.17  1.0

data_Li2ZrBi
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.44
_cell_length_b   4.44
_cell_length_c   5.36
_cell_angle_alpha   114.44
_cell_angle_beta   114.44
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2ZrBi
_chemical_formula_sum   'Li2 Zr1 Bi1'
_cell_volume   85.55
_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
  Li  Li1  1  0.17  0.96  0.96  1.0
  Zr  Zr2  1  0.35  0.35  0.35  1.0
  Bi  Bi3  1  0.96  0.17  0.96  1.0

Li Li Zr Bi
Li Li Zr Bi 0 3 o o o 0 1 o o o 0 2 o o o 1 2 o o o 2 3 o o o 
Li2ZrBi crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted single-bond geometry to one Li(2), two equivalent Zr(1), and one Bi(1) atom. The Li(1)-Li(2) bond length is 0.90 Å. There is one shorter (1.86 Å) and one longer (3.50 Å) Li(1)-Zr(1) bond length. The Li(1)-Bi(1) bond length is 0.90 Å. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to one Li(1) and two equivalent Zr(1) atoms. There is one shorter (1.92 Å) and one longer (3.65 Å) Li(2)-Zr(1) bond length. Zr(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Li(2), and two equivalent Bi(1) atoms. There is one shorter (1.92 Å) and one longer (3.65 Å) Zr(1)-Bi(1) bond length. Bi(1) is bonded in a single-bond geometry to one Li(1) and two equivalent Zr(1) atoms.