data_Fe3Bi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.54
_cell_length_b   3.54
_cell_length_c   8.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Bi2
_chemical_formula_sum   'Fe3 Bi2'
_cell_volume   91.76
_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
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Fe  Fe3  1  0.77  0.02  0.55  1.0
  Fe  Fe4  1  0.0  0.04  0.91  1.0
  Bi  Bi0  1  0.77  0.02  0.79  1.0
  Bi  Bi1  1  0.0  0.04  0.67  1.0

data_Fe3Bi2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   3.54
_cell_length_c   8.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Bi2
_chemical_formula_sum   'Fe3 Bi2'
_cell_volume   91.76
_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
  Fe  Fe0  1  -0.0  0.04  0.91  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.77  0.02  0.55  1.0
  Bi  Bi3  1  -0.0  0.04  0.67  1.0
  Bi  Bi4  1  0.77  0.02  0.79  1.0

Fe Fe Fe Bi Bi
Fe Fe Fe Bi Bi 0 2 o o - 1 4 + o o 2 3 - o o 3 4 + o o 
Fe3Bi2 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Fe3Bi2 cluster. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to one Fe(3) atom. The Fe(1)-Fe(3) bond length is 0.74 Å. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one Bi(2) atom. The Fe(2)-Bi(2) bond length is 1.30 Å. In the third Fe site, Fe(3) is bonded in a bent 150 degrees geometry to one Fe(1) and one Bi(1) atom. The Fe(3)-Bi(1) bond length is 1.30 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a distorted water-like geometry to one Fe(3) and one Bi(2) atom. The Bi(1)-Bi(2) bond length is 1.30 Å. In the second Bi site, Bi(2) is bonded in a distorted water-like geometry to one Fe(2) and one Bi(1) atom.