data_In4FeBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   6.07
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In4FeBi
_chemical_formula_sum   'In4 Fe1 Bi1'
_cell_volume   158.3
_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
  In  In2  1  0.37  0.37  0.22  1.0
  In  In3  1  0.37  0.22  0.37  1.0
  In  In4  1  0.22  0.37  0.37  1.0
  In  In5  1  0.22  0.22  0.22  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.44  0.44  0.44  1.0

data_In4FeBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.07
_cell_length_b   6.07
_cell_length_c   14.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   In4FeBi
_chemical_formula_sum   'In12 Fe3 Bi3'
_cell_volume   474.91
_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
  In  In0  9  0.1  0.05  0.68  1.0
  In  In1  3  0.0  0.0  0.78  1.0
  Fe  Fe2  3  0.0  0.0  0.0  1.0
  Bi  Bi3  3  0.0  0.0  0.56  1.0

In In In In Fe Bi
In In In In Fe Bi 0 1 o o o 0 2 o o o 0 3 o o o 0 4 + o o 0 4 o + o 0 5 o o o 1 2 o o o 1 3 o o o 1 4 + o o 1 4 o o + 1 5 o o o 2 3 o o o 2 4 o + o 2 4 o o + 2 5 o o o 3 4 o + o 3 4 + o o 3 4 o o + 3 4 o o o 4 5 - o o 4 5 o - o 4 5 o o - 
FeIn4Bi crystallizes in the trigonal R3m space group. Fe(1) is bonded to one In(2) and six equivalent In(1) atoms to form distorted corner-sharing FeIn7 hexagonal pyramids. The Fe(1)-In(2) bond length is 3.21 Å. All Fe(1)-In(1) bond lengths are 3.27 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 2-coordinate geometry to two equivalent Fe(1), one In(2), two equivalent In(1), and one Bi(1) atom. The In(1)-In(2) bond length is 1.63 Å. Both In(1)-In(1) bond lengths are 0.94 Å. The In(1)-Bi(1) bond length is 1.88 Å. In the second In site, In(2) is bonded in a distorted rectangular see-saw-like geometry to one Fe(1) and three equivalent In(1) atoms. Bi(1) is bonded in a 3-coordinate geometry to three equivalent In(1) atoms.