data_NbNi2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.52
_cell_length_b   8.52
_cell_length_c   8.52
_cell_angle_alpha   20.05
_cell_angle_beta   20.05
_cell_angle_gamma   20.05
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNi2Hg
_chemical_formula_sum   'Nb1 Ni2 Hg1'
_cell_volume   63.62
_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
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.0  0.0  0.64  1.0
  Ni  Ni3  1  0.0  0.0  0.4  1.0
  Hg  Hg0  1  0.0  0.0  0.52  1.0

data_NbNi2Hg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.14
_cell_length_b   2.97
_cell_length_c   8.52
_cell_angle_alpha   90.0
_cell_angle_beta   101.59
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbNi2Hg
_chemical_formula_sum   'Nb2 Ni4 Hg2'
_cell_volume   127.24
_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
  Nb  Nb0  2  0.0  0.0  0.0  1.0
  Ni  Ni1  2  -0.0  0.0  0.6  1.0
  Ni  Ni2  2  -0.0  0.0  0.36  1.0
  Hg  Hg3  2  0.0  0.0  0.48  1.0

Nb Ni Ni Hg
Nb Ni Ni Hg 0 0 o + - 0 0 + - o 0 0 + o - 0 1 o o - 0 2 o o o 1 3 o o o 2 3 o o o 
NbNi2Hg crystallizes in the monoclinic Cm space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to six Nb(1,1); one Ni(1); and one Ni(2) atom to form a mixture of distorted corner and edge-sharing NbNb6Ni2 hexagonal bipyramids. All Nb(1)-Nb(1,1) bond lengths are 2.97 Å. The Nb(1)-Ni(1) bond length is 3.03 Å. The Nb(1)-Ni(2) bond length is 3.39 Å. In the second Nb site, Nb(1) is bonded to six Nb(1,1); one Ni(1); and one Ni(2) atom to form a mixture of distorted corner and edge-sharing NbNb6Ni2 hexagonal bipyramids. Both Nb(1)-Nb(1) bond lengths are 2.97 Å. The Nb(1)-Ni(1) bond length is 3.03 Å. The Nb(1)-Ni(2) bond length is 3.39 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a single-bond geometry to one Nb(1) and one Hg(1) atom. The Ni(1)-Hg(1) bond length is 1.05 Å. In the second Ni site, Ni(2) is bonded in a single-bond geometry to one Nb(1) and one Hg(1) atom. The Ni(2)-Hg(1) bond length is 1.05 Å. Hg(1) is bonded in a linear geometry to one Ni(1) and one Ni(2) atom.