data_GaFe4Bi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   5.06
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaFe4Bi
_chemical_formula_sum   'Ga1 Fe4 Bi1'
_cell_volume   91.46
_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
  Ga  Ga5  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.68  0.68  0.48  1.0
  Fe  Fe2  1  0.68  0.48  0.68  1.0
  Fe  Fe3  1  0.48  0.68  0.68  1.0
  Fe  Fe4  1  0.48  0.48  0.48  1.0
  Bi  Bi0  1  0.79  0.79  0.79  1.0

data_GaFe4Bi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.06
_cell_length_b   5.06
_cell_length_c   12.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   GaFe4Bi
_chemical_formula_sum   'Ga3 Fe12 Bi3'
_cell_volume   274.39
_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
  Ga  Ga0  3  0.0  0.0  0.0  1.0
  Fe  Fe1  9  0.13  0.07  0.39  1.0
  Fe  Fe2  3  0.0  0.0  0.52  1.0
  Bi  Bi3  3  0.0  0.0  0.21  1.0

Ga Fe Fe Fe Fe Bi
Ga Fe Fe Fe Fe Bi 0 5 - - - 0 1 - - o 0 2 - o - 0 3 o - - 1 2 o o o 1 3 o o o 1 4 o o o 1 5 o o o 2 3 o o o 2 4 o o o 2 5 o o o 3 4 o o o 3 5 o o o 
Fe4GaBi crystallizes in the trigonal R3m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 2-coordinate geometry to one Fe(2), two equivalent Fe(1), one Ga(1), and two equivalent Bi(1) atoms. The Fe(1)-Fe(2) bond length is 1.76 Å. Both Fe(1)-Fe(1) bond lengths are 1.02 Å. The Fe(1)-Ga(1) bond length is 2.44 Å. There is one shorter (2.29 Å) and one longer (3.02 Å) Fe(1)-Bi(1) bond length. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to three equivalent Fe(1) and three equivalent Bi(1) atoms. All Fe(2)-Bi(1) bond lengths are 2.93 Å. Ga(1) is bonded to three equivalent Fe(1) and four equivalent Bi(1) atoms to form distorted corner-sharing GaFe3Bi4 tetrahedra. There is one shorter (2.63 Å) and three longer (3.28 Å) Ga(1)-Bi(1) bond lengths. Bi(1) is bonded in a 13-coordinate geometry to three equivalent Fe(2), six equivalent Fe(1), and four equivalent Ga(1) atoms.