data_CaFe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFe2Bi
_chemical_formula_sum   'Ca1 Fe2 Bi1'
_cell_volume   77.8
_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
  Ca  Ca1  1  0.0  0.0  0.49  1.0
  Fe  Fe2  1  0.07  0.0  0.09  1.0
  Fe  Fe3  1  0.0  0.0  0.25  1.0
  Bi  Bi0  1  0.07  0.0  0.29  1.0

data_CaFe2Bi
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   100.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaFe2Bi
_chemical_formula_sum   'Ca1 Fe2 Bi1'
_cell_volume   77.8
_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
  Ca  Ca0  1  0.0  0.0  0.49  1.0
  Fe  Fe1  1  0.0  0.0  0.25  1.0
  Fe  Fe2  1  0.07  0.0  0.09  1.0
  Bi  Bi3  1  0.07  0.0  0.29  1.0

Ca Fe Fe Bi
CaFe2Bi crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaFe2Bi cluster. Ca(1) is bonded in a single-bond geometry to one Bi(1) atom. The Ca(1)-Bi(1) bond length is 1.56 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to one Fe(2) atom. The Fe(1)-Fe(2) bond length is 1.20 Å. In the second Fe site, Fe(2) is bonded in a single-bond geometry to one Fe(1) and one Bi(1) atom. The Fe(2)-Bi(1) bond length is 0.39 Å. Bi(1) is bonded in a distorted bent 150 degrees geometry to one Ca(1) and one Fe(2) atom.