data_Y2NbHg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.56
_cell_length_b   5.56
_cell_length_c   5.56
_cell_angle_alpha   130.45
_cell_angle_beta   130.45
_cell_angle_gamma   72.68
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2NbHg
_chemical_formula_sum   'Y2 Nb1 Hg1'
_cell_volume   97.46
_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
  Y  Y2  1  0.33  0.0  0.24  1.0
  Y  Y3  1  0.0  0.33  0.24  1.0
  Nb  Nb1  1  0.0  0.0  0.0  1.0
  Hg  Hg0  1  0.0  0.0  0.48  1.0

data_Y2NbHg
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.59
_cell_length_b   6.59
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   126.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Y2NbHg
_chemical_formula_sum   'Y4 Nb2 Hg2'
_cell_volume   194.93
_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
  Y  Y0  4  0.33  0.33  0.91  1.0
  Nb  Nb1  2  0.0  0.0  0.0  1.0
  Hg  Hg2  2  0.0  0.0  0.48  1.0

Y Y Nb Hg
Y Y Nb Hg 0 2 o o o 0 3 + o o 0 3 o o o 0 3 o o - 1 2 o o o 1 3 o o o 1 3 o o - 1 3 o + o 2 3 o o o 2 3 o o - 
Y2NbHg crystallizes in the monoclinic Cm space group. Y(1) is bonded in a distorted single-bond geometry to one Nb(1) and three equivalent Hg(1) atoms. The Y(1)-Nb(1) bond length is 1.41 Å. There are a spread of Y(1)-Hg(1) bond distances ranging from 2.90-3.34 Å. Nb(1) is bonded in a water-like geometry to two equivalent Y(1) and two equivalent Hg(1) atoms. There is one shorter (2.68 Å) and one longer (2.88 Å) Nb(1)-Hg(1) bond length. Hg(1) is bonded in a 8-coordinate geometry to six equivalent Y(1) and two equivalent Nb(1) atoms.