data_MnFe2Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   4.93
_cell_angle_alpha   133.34
_cell_angle_beta   133.34
_cell_angle_gamma   68.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFe2Bi
_chemical_formula_sum   'Mn1 Fe2 Bi1'
_cell_volume   62.22
_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
  Mn  Mn3  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.95  0.04  1.0
  Fe  Fe2  1  0.95  0.0  0.04  1.0
  Bi  Bi0  1  0.0  0.0  0.08  1.0

data_MnFe2Bi
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.52
_cell_length_b   5.52
_cell_length_c   4.93
_cell_angle_alpha   90.0
_cell_angle_beta   124.06
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   MnFe2Bi
_chemical_formula_sum   'Mn2 Fe4 Bi2'
_cell_volume   124.43
_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
  Mn  Mn0  2  0.0  0.0  0.0  1.0
  Fe  Fe1  4  0.02  0.02  0.09  1.0
  Bi  Bi2  2  0.0  0.0  0.08  1.0

Mn Fe Fe Bi
Mn Fe Fe Bi 0 2 - o o 0 1 o - o 0 3 o o o 1 3 o + o 2 3 + o o 
MnFe2Bi is Indium-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two MnFe2Bi clusters. Mn(1) is bonded in a 3-coordinate geometry to two equivalent Fe(1) and one Bi(1) atom. Both Mn(1)-Fe(1) bond lengths are 0.41 Å. The Mn(1)-Bi(1) bond length is 0.41 Å. Fe(1) is bonded in a distorted single-bond geometry to one Mn(1) and one Bi(1) atom. The Fe(1)-Bi(1) bond length is 0.18 Å. Bi(1) is bonded in a distorted water-like geometry to one Mn(1) and two equivalent Fe(1) atoms.