data_Li2BiIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2BiIr
_chemical_formula_sum   'Li2 Bi1 Ir1'
_cell_volume   65.7
_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  0.7  0.7  0.18  1.0
  Li  Li3  1  0.7  0.7  0.51  1.0
  Bi  Bi0  1  0.0  0.0  0.84  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0

data_Li2BiIr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   5.68
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Li2BiIr
_chemical_formula_sum   'Li4 Bi2 Ir2'
_cell_volume   131.4
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.2  0.5  0.18  1.0
  Li  Li1  2  0.2  0.5  0.51  1.0
  Bi  Bi2  2  0.0  0.0  0.84  1.0
  Ir  Ir3  2  0.0  0.0  0.0  1.0

Li Li Bi Ir
Li Li Bi Ir 0 3 + + o 0 1 o o o 2 3 o o + 
Li2IrBi crystallizes in the monoclinic Cm 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) and one Ir(1) atom. The Li(1)-Li(2) bond length is 1.88 Å. The Li(1)-Ir(1) bond length is 1.76 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one Li(1) and three equivalent Bi(1) atoms. There is one shorter (2.39 Å) and two longer (3.21 Å) Li(2)-Bi(1) bond lengths. Ir(1) is bonded in a distorted bent 120 degrees geometry to one Li(1) and one Bi(1) atom. The Ir(1)-Bi(1) bond length is 0.90 Å. Bi(1) is bonded in a 2-coordinate geometry to three equivalent Li(2) and one Ir(1) atom.