data_Fe4HgBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   5.13
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe4HgBi
_chemical_formula_sum   'Fe4 Hg1 Bi1'
_cell_volume   95.59
_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
  Fe  Fe1  1  0.71  0.71  0.54  1.0
  Fe  Fe2  1  0.71  0.54  0.71  1.0
  Fe  Fe3  1  0.54  0.71  0.71  1.0
  Fe  Fe4  1  0.54  0.54  0.54  1.0
  Hg  Hg5  1  0.0  0.0  0.0  1.0
  Bi  Bi0  1  0.81  0.81  0.81  1.0

data_Fe4HgBi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.13
_cell_length_b   5.13
_cell_length_c   12.57
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Fe4HgBi
_chemical_formula_sum   'Fe12 Hg3 Bi3'
_cell_volume   286.78
_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
  Fe  Fe0  9  0.11  0.06  0.34  1.0
  Fe  Fe1  3  0.0  0.0  0.46  1.0
  Hg  Hg2  3  0.0  0.0  0.0  1.0
  Bi  Bi3  3  0.0  0.0  0.19  1.0

Fe Fe Fe Fe Hg Bi
Fe4HgBi crystallizes in the trigonal R3m space group. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 5-coordinate geometry to one Fe(2), two equivalent Fe(1), one Hg(1), and one Bi(1) atom. The Fe(1)-Fe(2) bond length is 1.50 Å. Both Fe(1)-Fe(1) bond lengths are 0.86 Å. The Fe(1)-Hg(1) bond length is 2.47 Å. The Fe(1)-Bi(1) bond length is 2.04 Å. 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 3.07 Å. Hg(1) is bonded to three equivalent Fe(1) and one Bi(1) atom to form HgFe3Bi trigonal pyramids that share corners with three equivalent Bi(1)Fe6Hg pentagonal bipyramids. The Hg(1)-Bi(1) bond length is 2.33 Å. Bi(1) is bonded to three equivalent Fe(1), three equivalent Fe(2), and one Hg(1) atom to form distorted BiFe6Hg pentagonal bipyramids that share corners with six equivalent Bi(1)Fe6Hg pentagonal bipyramids and corners with three equivalent Hg(1)Fe3Bi trigonal pyramids.