data_Fe2HgMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.94
_cell_length_b   8.94
_cell_length_c   8.94
_cell_angle_alpha   18.32
_cell_angle_beta   18.32
_cell_angle_gamma   18.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2HgMo
_chemical_formula_sum   'Fe2 Hg1 Mo1'
_cell_volume   61.62
_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  0.25  1.0
  Fe  Fe1  1  0.0  0.0  0.86  1.0
  Hg  Hg2  1  0.0  0.0  0.29  1.0
  Mo  Mo3  1  0.0  0.0  0.5  1.0

data_Fe2HgMo
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.93
_cell_length_b   2.85
_cell_length_c   8.94
_cell_angle_alpha   90.0
_cell_angle_beta   100.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe2HgMo
_chemical_formula_sum   'Fe4 Hg2 Mo2'
_cell_volume   123.24
_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  0.14  1.0
  Fe  Fe1  2  0.0  0.0  0.75  1.0
  Hg  Hg2  2  0.0  0.0  0.71  1.0
  Mo  Mo3  2  0.0  0.0  0.5  1.0

Fe Fe Hg Mo
Fe Fe Hg Mo 0 2 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 3 o o o 2 3 o o o 
MoFe2Hg crystallizes in the monoclinic Cm space group. Mo(1) is bonded in a distorted single-bond geometry to one Fe(2) and one Hg(1) atom. The Mo(1)-Fe(2) bond length is 3.23 Å. The Mo(1)-Hg(1) bond length is 1.85 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a single-bond geometry to one Fe(2) and one Hg(1) atom. The Fe(1)-Fe(2) bond length is 3.46 Å. The Fe(1)-Hg(1) bond length is 0.40 Å. In the second Fe site, Fe(2) is bonded in a 8-coordinate geometry to one Mo(1), one Fe(1), and six equivalent Fe(2) atoms. All Fe(2)-Fe(2) bond lengths are 2.85 Å. Hg(1) is bonded in a single-bond geometry to one Mo(1) and one Fe(1) atom.