data_LiFe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.02
_cell_length_b   5.02
_cell_length_c   5.02
_cell_angle_alpha   135.07
_cell_angle_beta   135.07
_cell_angle_gamma   65.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiFe2Bi
_chemical_formula_sum   'Li1 Fe2 Bi1'
_cell_volume   62.2
_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  Li3  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.92  0.0  0.11  1.0
  Fe  Fe2  1  0.0  0.92  0.11  1.0
  Bi  Bi0  1  0.0  0.0  0.22  1.0

data_LiFe2Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.43
_cell_length_b   5.43
_cell_length_c   5.02
_cell_angle_alpha   90.0
_cell_angle_beta   122.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   LiFe2Bi
_chemical_formula_sum   'Li2 Fe4 Bi2'
_cell_volume   124.4
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  4  0.04  0.04  0.19  1.0
  Bi  Bi2  2  0.0  0.0  0.22  1.0

Li Fe Fe Bi
LiFe2Bi is Indium-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two LiFe2Bi clusters. Li(1) is bonded in a 2-coordinate geometry to two equivalent Fe(1) atoms. Both Li(1)-Fe(1) bond lengths are 0.90 Å. Fe(1) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one Bi(1) atom. The Fe(1)-Fe(1) bond length is 0.44 Å. The Fe(1)-Bi(1) bond length is 0.40 Å. Bi(1) is bonded in a 2-coordinate geometry to two equivalent Fe(1) atoms.