data_FeHg2Sb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.09
_cell_length_b   3.09
_cell_length_c   9.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeHg2Sb
_chemical_formula_sum   'Fe1 Hg2 Sb1'
_cell_volume   89.13
_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  Fe0  1  0.0  0.0  0.96  1.0
  Hg  Hg1  1  0.54  0.54  0.75  1.0
  Hg  Hg2  1  0.0  0.0  0.25  1.0
  Sb  Sb3  1  0.54  0.54  0.43  1.0

data_FeHg2Sb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.36
_cell_length_b   4.36
_cell_length_c   9.36
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeHg2Sb
_chemical_formula_sum   'Fe2 Hg4 Sb2'
_cell_volume   178.27
_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
  Fe  Fe0  2  0.0  0.0  0.96  1.0
  Hg  Hg1  2  0.0  0.0  0.25  1.0
  Hg  Hg2  2  0.04  0.5  0.75  1.0
  Sb  Sb3  2  0.04  0.5  0.43  1.0

Fe Hg Hg Sb
Fe Hg Hg Sb 0 1 - - o 0 1 - o o 0 1 o - o 0 1 o o o 0 0 + o o 0 0 o + o 0 2 o o + 1 1 + o o 1 1 o + o 1 3 o o o 2 3 - - o 2 3 - o o 2 3 o - o 2 3 o o o 2 2 + o o 2 2 o + o 3 3 + o o 3 3 o + o 
FeHg2Sb is gamma CuTi-derived structured and crystallizes in the monoclinic Cm space group. Fe(1) is bonded in a 9-coordinate geometry to four equivalent Fe(1), one Hg(2), and four equivalent Hg(1) atoms. All Fe(1)-Fe(1) bond lengths are 3.09 Å. The Fe(1)-Hg(2) bond length is 2.73 Å. There are a spread of Fe(1)-Hg(1) bond distances ranging from 2.81-3.09 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 9-coordinate geometry to four equivalent Fe(1), four equivalent Hg(1), and one Sb(1) atom. All Hg(1)-Hg(1) bond lengths are 3.09 Å. The Hg(1)-Sb(1) bond length is 2.96 Å. In the second Hg site, Hg(2) is bonded in a 9-coordinate geometry to one Fe(1), four equivalent Hg(2), and four equivalent Sb(1) atoms. All Hg(2)-Hg(2) bond lengths are 3.09 Å. There are a spread of Hg(2)-Sb(1) bond distances ranging from 2.61-2.91 Å. Sb(1) is bonded in a 9-coordinate geometry to one Hg(1), four equivalent Hg(2), and four equivalent Sb(1) atoms. All Sb(1)-Sb(1) bond lengths are 3.09 Å.