data_MnFeBi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05
_cell_length_b   5.05
_cell_length_c   5.05
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnFeBi3
_chemical_formula_sum   'Mn1 Fe1 Bi3'
_cell_volume   128.65
_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  Mn0  1  0.0  0.0  0.0  1.0
  Fe  Fe4  1  0.52  0.52  0.52  1.0
  Bi  Bi1  1  0.52  0.0  0.52  1.0
  Bi  Bi2  1  0.52  0.52  0.0  1.0
  Bi  Bi3  1  0.0  0.52  0.52  1.0

data_MnFeBi3
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.14
_cell_length_b   7.14
_cell_length_c   8.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MnFeBi3
_chemical_formula_sum   'Mn3 Fe3 Bi9'
_cell_volume   385.96
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Fe  Fe1  3  0.0  0.0  0.52  1.0
  Bi  Bi2  9  0.17  0.35  0.35  1.0

Mn Fe Bi Bi Bi
MnFeBi3 is (Cubic) Perovskite structured and crystallizes in the trigonal R3m space group. Mn(1) is bonded to nine equivalent Bi(1) atoms to form distorted MnBi9 cuboctahedra that share corners with six equivalent Mn(1)Bi9 cuboctahedra, edges with six equivalent Mn(1)Bi9 cuboctahedra, edges with three equivalent Fe(1)Bi6 octahedra, and faces with four equivalent Fe(1)Bi6 octahedra. There are three shorter (3.40 Å) and six longer (3.57 Å) Mn(1)-Bi(1) bond lengths. Fe(1) is bonded to six equivalent Bi(1) atoms to form FeBi6 octahedra that share corners with six equivalent Fe(1)Bi6 octahedra, edges with three equivalent Mn(1)Bi9 cuboctahedra, and faces with four equivalent Mn(1)Bi9 cuboctahedra. The corner-sharing octahedra are not tilted. There are three shorter (2.40 Å) and three longer (2.65 Å) Fe(1)-Bi(1) bond lengths. Bi(1) is bonded in a 2-coordinate geometry to three equivalent Mn(1) and two equivalent Fe(1) atoms.