data_NbInHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbInHg2
_chemical_formula_sum   'Nb1 In1 Hg2'
_cell_volume   93.0
_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  Nb3  1  0.0  0.0  0.0  1.0
  In  In2  1  0.6  0.6  0.6  1.0
  Hg  Hg0  1  0.39  0.39  0.39  1.0
  Hg  Hg1  1  0.8  0.8  0.8  1.0

data_NbInHg2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   12.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbInHg2
_chemical_formula_sum   'Nb3 In3 Hg6'
_cell_volume   278.99
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  In  In1  3  0.0  0.0  0.4  1.0
  Hg  Hg2  3  0.0  0.0  0.2  1.0
  Hg  Hg3  3  0.0  0.0  0.61  1.0

Nb In Hg Hg
NbHg2In crystallizes in the trigonal R3m space group. Nb(1) is bonded in a 10-coordinate geometry to three equivalent Hg(1), four equivalent Hg(2), and three equivalent In(1) atoms. All Nb(1)-Hg(1) bond lengths are 3.03 Å. There is one shorter (2.52 Å) and three longer (3.36 Å) Nb(1)-Hg(2) bond lengths. All Nb(1)-In(1) bond lengths are 3.07 Å. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 4-coordinate geometry to three equivalent Nb(1) and one In(1) atom. The Hg(1)-In(1) bond length is 2.52 Å. In the second Hg site, Hg(2) is bonded in a distorted linear geometry to four equivalent Nb(1) and one In(1) atom. The Hg(2)-In(1) bond length is 2.52 Å. In(1) is bonded in a distorted linear geometry to three equivalent Nb(1), one Hg(1), and one Hg(2) atom.