data_NbCrHg2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.28
_cell_length_b   5.28
_cell_length_c   2.84
_cell_angle_alpha   90.78
_cell_angle_beta   90.78
_cell_angle_gamma   115.04
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCrHg2
_chemical_formula_sum   'Nb1 Cr1 Hg2'
_cell_volume   71.53
_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  0.83  0.0  0.0  1.0
  Cr  Cr0  1  0.0  0.0  0.0  1.0
  Hg  Hg1  1  0.38  0.77  0.42  1.0
  Hg  Hg2  1  0.38  0.23  0.42  1.0

data_NbCrHg2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.84
_cell_length_b   5.28
_cell_length_c   5.28
_cell_angle_alpha   115.04
_cell_angle_beta   90.78
_cell_angle_gamma   90.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCrHg2
_chemical_formula_sum   'Nb1 Cr1 Hg2'
_cell_volume   71.53
_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  Nb0  1  0.0  0.83  0.0  1.0
  Cr  Cr1  1  0.0  0.0  0.0  1.0
  Hg  Hg2  1  0.42  0.38  0.23  1.0
  Hg  Hg3  1  0.42  0.38  0.77  1.0

Nb Cr Hg Hg
NbCrHg2 crystallizes in the triclinic P1 space group. Nb(1) is bonded in a distorted single-bond geometry to one Cr(1) and two equivalent Hg(1) atoms. The Nb(1)-Cr(1) bond length is 0.88 Å. There is one shorter (2.50 Å) and one longer (2.70 Å) Nb(1)-Hg(1) bond length. Cr(1) is bonded in a 1-coordinate geometry to one Nb(1), one Hg(2), and two equivalent Hg(1) atoms. The Cr(1)-Hg(2) bond length is 2.17 Å. There is one shorter (2.98 Å) and one longer (3.20 Å) Cr(1)-Hg(1) bond length. There are two inequivalent Hg sites. In the first Hg site, Hg(1) is bonded in a 8-coordinate geometry to two equivalent Nb(1), two equivalent Cr(1), two equivalent Hg(1), and two equivalent Hg(2) atoms. Both Hg(1)-Hg(1) bond lengths are 2.84 Å. There is one shorter (2.38 Å) and one longer (2.90 Å) Hg(1)-Hg(2) bond length. In the second Hg site, Hg(2) is bonded in a 1-coordinate geometry to one Cr(1) and two equivalent Hg(1) atoms.