data_ZrHg2Ge
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.99
_cell_length_b   9.99
_cell_length_c   9.99
_cell_angle_alpha   18.62
_cell_angle_beta   18.62
_cell_angle_gamma   18.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHg2Ge
_chemical_formula_sum   'Zr1 Hg2 Ge1'
_cell_volume   88.9
_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
  Zr  Zr3  1  0.0  0.0  0.73  1.0
  Hg  Hg1  1  0.0  0.0  0.36  1.0
  Hg  Hg2  1  0.0  0.0  0.09  1.0
  Ge  Ge0  1  0.0  0.0  0.0  1.0

data_ZrHg2Ge
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.6
_cell_length_b   3.23
_cell_length_c   9.99
_cell_angle_alpha   90.0
_cell_angle_beta   100.77
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ZrHg2Ge
_chemical_formula_sum   'Zr2 Hg4 Ge2'
_cell_volume   177.8
_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
  Zr  Zr0  2  0.0  0.0  0.27  1.0
  Hg  Hg1  2  -0.0  0.0  0.91  1.0
  Hg  Hg2  2  0.0  0.0  0.64  1.0
  Ge  Ge3  2  0.0  0.0  0.0  1.0

Zr Hg Hg Ge
ZrHg2Ge crystallizes in the monoclinic Cm space group. Zr(1) is bonded in a distorted single-bond geometry to one Hg(1) and one Ge(1) atom. The Zr(1)-Hg(1) bond length is 3.65 Å. The Zr(1)-Ge(1) bond length is 2.74 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded to one Zr(1), one Hg(2), and six equivalent Hg(1) atoms to form a mixture of distorted edge and corner-sharing HgZrHg7 hexagonal bipyramids. The Hg(1)-Hg(2) bond length is 2.70 Å. All Hg(1)-Hg(1) bond lengths are 3.23 Å. In the second Hg site, Hg(2) is bonded in a single-bond geometry to one Hg(1) and one Ge(1) atom. The Hg(2)-Ge(1) bond length is 0.91 Å. Ge(1) is bonded in a distorted linear geometry to one Zr(1) and one Hg(2) atom.