data_FeRe2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.44
_cell_length_b   9.44
_cell_length_c   9.44
_cell_angle_alpha   16.85
_cell_angle_beta   16.85
_cell_angle_gamma   16.85
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeRe2Hg
_chemical_formula_sum   'Fe1 Re2 Hg1'
_cell_volume   61.74
_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  0.0  1.0
  Re  Re2  1  0.0  0.0  0.63  1.0
  Re  Re3  1  0.0  0.0  0.29  1.0
  Hg  Hg1  1  0.0  0.0  0.96  1.0

data_FeRe2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.79
_cell_length_b   2.77
_cell_length_c   9.44
_cell_angle_alpha   90.0
_cell_angle_beta   99.74
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   FeRe2Hg
_chemical_formula_sum   'Fe2 Re4 Hg2'
_cell_volume   123.48
_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  0.0  1.0
  Re  Re1  2  0.0  0.0  0.37  1.0
  Re  Re2  2  0.0  0.0  0.71  1.0
  Hg  Hg3  2  0.0  0.0  0.04  1.0

Fe Re Re Hg
Fe Re Re Hg 0 3 o o - 0 2 o o o 1 1 o + - 1 1 + - o 1 1 + o - 1 2 o o o 1 3 o o o 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o - 
Re2FeHg crystallizes in the monoclinic Cm space group. There are two inequivalent Re sites. In the first Re site, Re(1) is bonded to one Re(2), six equivalent Re(1), and one Hg(1) atom to form ReRe7Hg hexagonal bipyramids that share corners with six equivalent Re(1)Re7Hg hexagonal bipyramids, edges with six equivalent Re(2)FeRe7 hexagonal bipyramids, and edges with twelve equivalent Re(1)Re7Hg hexagonal bipyramids. The Re(1)-Re(2) bond length is 3.17 Å. All Re(1)-Re(1) bond lengths are 2.77 Å. The Re(1)-Hg(1) bond length is 3.14 Å. In the second Re site, Re(2) is bonded to one Re(1), six equivalent Re(2), and one Fe(1) atom to form distorted ReFeRe7 hexagonal bipyramids that share corners with six equivalent Re(2)FeRe7 hexagonal bipyramids, edges with six equivalent Re(1)Re7Hg hexagonal bipyramids, and edges with twelve equivalent Re(2)FeRe7 hexagonal bipyramids. All Re(2)-Re(2) bond lengths are 2.77 Å. The Re(2)-Fe(1) bond length is 2.77 Å. Fe(1) is bonded in a single-bond geometry to one Re(2) and one Hg(1) atom. The Fe(1)-Hg(1) bond length is 0.37 Å. Hg(1) is bonded in a single-bond geometry to one Re(1) and one Fe(1) atom.