data_Ga2FeHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   2.88
_cell_length_c   8.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   92.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2FeHg
_chemical_formula_sum   'Ga2 Fe1 Hg1'
_cell_volume   70.98
_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  Ga1  1  0.99  0.0  0.29  1.0
  Ga  Ga2  1  0.0  0.0  0.61  1.0
  Fe  Fe0  1  0.0  0.0  0.94  1.0
  Hg  Hg3  1  0.99  0.0  0.99  1.0

data_Ga2FeHg
_symmetry_space_group_name_H-M   P4mm
_cell_length_a   2.88
_cell_length_b   2.88
_cell_length_c   8.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   99
_chemical_formula_structural   Ga2FeHg
_chemical_formula_sum   'Ga2 Fe1 Hg1'
_cell_volume   71.04
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x, z'
  3  '-x, -y, z'
  4  'y, -x, z'
  5  '-x, y, z'
  6  'y, x, z'
  7  'x, -y, z'
  8  '-y, -x, 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  Ga0  1  0.0  0.0  0.29  1.0
  Ga  Ga1  1  0.0  0.0  0.61  1.0
  Fe  Fe2  1  0.0  0.0  0.94  1.0
  Hg  Hg3  1  0.0  0.0  0.99  1.0

Ga Ga Fe Hg
Ga Ga Fe Hg 0 0 o + o 0 0 + o o 0 2 + o - 0 3 o o - 0 1 + o o 1 1 o + o 1 1 + o o 1 3 - o o 1 2 o o o 2 3 - o o 
FeHgGa2 crystallizes in the monoclinic Pm space group. Fe(1) is bonded in a single-bond geometry to one Hg(1) and one Ga(2) atom. The Fe(1)-Hg(1) bond length is 0.44 Å. The Fe(1)-Ga(2) bond length is 2.77 Å. Hg(1) is bonded in a single-bond geometry to one Fe(1) and one Ga(1) atom. The Hg(1)-Ga(1) bond length is 2.56 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded to one Hg(1), one Ga(2), and four equivalent Ga(1) atoms to form distorted GaGa5Hg octahedra that share corners with four equivalent Ga(1)Ga5Hg octahedra, edges with four equivalent Ga(2)Ga5Fe octahedra, and edges with four equivalent Ga(1)Ga5Hg octahedra. The corner-sharing octahedra are not tilted. The Ga(1)-Ga(2) bond length is 2.78 Å. All Ga(1)-Ga(1) bond lengths are 2.88 Å. In the second Ga site, Ga(2) is bonded to one Fe(1), one Ga(1), and four equivalent Ga(2) atoms to form GaGa5Fe octahedra that share corners with four equivalent Ga(2)Ga5Fe octahedra, edges with four equivalent Ga(2)Ga5Fe octahedra, and edges with four equivalent Ga(1)Ga5Hg octahedra. The corner-sharing octahedra are not tilted. All Ga(2)-Ga(2) bond lengths are 2.88 Å.