data_NbCr2Hg
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   8.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCr2Hg
_chemical_formula_sum   'Nb1 Cr2 Hg1'
_cell_volume   63.47
_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
  Cr  Cr0  1  0.6  0.0  0.05  1.0
  Cr  Cr1  1  0.6  0.0  0.72  1.0
  Hg  Hg2  1  0.0  0.0  0.39  1.0

data_NbCr2Hg
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   2.77
_cell_length_c   8.77
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCr2Hg
_chemical_formula_sum   'Nb1 Cr2 Hg1'
_cell_volume   63.47
_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  0.0  0.0  1.0
  Cr  Cr1  1  0.6  0.0  0.05  1.0
  Cr  Cr2  1  0.6  0.0  0.72  1.0
  Hg  Hg3  1  0.0  0.0  0.39  1.0

Nb Cr Cr Hg
NbCr2Hg crystallizes in the triclinic P1 space group. Nb(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Cr(1), two equivalent Cr(2), and one Hg(1) atom. There is one shorter (1.19 Å) and one longer (1.72 Å) Nb(1)-Cr(1) bond length. There is one shorter (2.69 Å) and one longer (2.96 Å) Nb(1)-Cr(2) bond length. The Nb(1)-Hg(1) bond length is 3.38 Å. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded in a distorted bent 150 degrees geometry to two equivalent Nb(1), one Cr(2), and two equivalent Hg(1) atoms. The Cr(1)-Cr(2) bond length is 2.89 Å. There is one shorter (3.14 Å) and one longer (3.38 Å) Cr(1)-Hg(1) bond length. In the second Cr site, Cr(2) is bonded in a 11-coordinate geometry to two equivalent Nb(1), one Cr(1), six equivalent Cr(2), and two equivalent Hg(1) atoms. There are four shorter (2.77 Å) and two longer (3.20 Å) Cr(2)-Cr(2) bond lengths. There is one shorter (3.14 Å) and one longer (3.38 Å) Cr(2)-Hg(1) bond length. Hg(1) is bonded in a 11-coordinate geometry to one Nb(1), two equivalent Cr(1), two equivalent Cr(2), and six equivalent Hg(1) atoms. There are four shorter (2.77 Å) and two longer (3.20 Å) Hg(1)-Hg(1) bond lengths.