data_ZrHg2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   2.99
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.4
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrHg2Mo
_chemical_formula_sum   'Zr1 Hg2 Mo1'
_cell_volume   78.56
_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  0.0  1.0
  Hg  Hg0  1  0.48  0.21  0.5  1.0
  Hg  Hg1  1  0.48  0.79  0.5  1.0
  Mo  Mo2  1  0.96  0.0  0.0  1.0

data_ZrHg2Mo
_symmetry_space_group_name_H-M   Pm
_cell_length_a   5.33
_cell_length_b   2.99
_cell_length_c   5.33
_cell_angle_alpha   90.0
_cell_angle_beta   112.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   ZrHg2Mo
_chemical_formula_sum   'Zr1 Hg2 Mo1'
_cell_volume   78.56
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  Zr0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.48  0.5  0.21  1.0
  Hg  Hg2  1  0.48  0.5  0.79  1.0
  Mo  Mo3  1  0.96  0.0  0.0  1.0

Zr Hg Hg Mo
Zr Hg Hg Mo 0 3 - o o 0 1 o o o 0 1 o o - 0 2 - - o 0 2 - - - 1 3 - o o 1 3 - o + 1 2 o o o 1 2 o - o 1 1 o o + 2 3 o + o 2 3 o + + 2 2 o o + 
ZrMoHg2 crystallizes in the triclinic P1 space group. Zr(1) is bonded in a single-bond geometry to one Mo(1), two equivalent Hg(1), and two equivalent Hg(2) atoms. The Zr(1)-Mo(1) bond length is 0.19 Å. There is one shorter (2.81 Å) and one longer (2.82 Å) Zr(1)-Hg(1) bond length. There is one shorter (3.51 Å) and one longer (3.52 Å) Zr(1)-Hg(2) bond length. Mo(1) is bonded in a single-bond geometry to one Zr(1) and two equivalent Hg(2) atoms. There is one shorter (2.81 Å) and one longer (2.82 Å) Mo(1)-Hg(2) bond length. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 3-coordinate geometry to two equivalent Zr(1) and two equivalent Hg(2) atoms. There is one shorter (2.28 Å) and one longer (3.05 Å) Hg(1)-Hg(2) bond length. In the second Hg site, Hg(2) is bonded in a 8-coordinate geometry to two equivalent Zr(1), two equivalent Mo(1), two equivalent Hg(1), and two equivalent Hg(2) atoms. Both Hg(2)-Hg(2) bond lengths are 2.99 Å.