data_Hf2MnHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MnHg
_chemical_formula_sum   'Hf2 Mn1 Hg1'
_cell_volume   78.51
_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
  Hf  Hf0  1  0.81  0.0  0.38  1.0
  Hf  Hf1  1  0.0  0.0  0.67  1.0
  Mn  Mn3  1  0.0  0.0  0.06  1.0
  Hg  Hg2  1  0.81  0.0  0.16  1.0

data_Hf2MnHg
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.05
_cell_length_b   3.05
_cell_length_c   8.85
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   106.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2MnHg
_chemical_formula_sum   'Hf2 Mn1 Hg1'
_cell_volume   78.51
_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
  Hf  Hf0  1  0.0  0.0  0.67  1.0
  Hf  Hf1  1  0.81  0.0  0.38  1.0
  Mn  Mn2  1  0.0  0.0  0.06  1.0
  Hg  Hg3  1  0.81  0.0  0.16  1.0

Hf Hf Mn Hg
Hf2MnHg crystallizes in the triclinic P1 space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded in a single-bond geometry to one Hf(2) and one Hg(1) atom. The Hf(1)-Hf(2) bond length is 2.66 Å. The Hf(1)-Hg(1) bond length is 1.89 Å. In the second Hf site, Hf(2) is bonded in a 6-coordinate geometry to one Hf(1), four equivalent Hf(2), and one Mn(1) atom. All Hf(2)-Hf(2) bond lengths are 3.05 Å. The Hf(2)-Mn(1) bond length is 3.46 Å. Mn(1) is bonded in a single-bond geometry to one Hf(2) and one Hg(1) atom. The Mn(1)-Hg(1) bond length is 1.07 Å. Hg(1) is bonded in a 2-coordinate geometry to one Hf(1) and one Mn(1) atom.