data_NbNiCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14
_cell_length_b   3.14
_cell_length_c   7.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNiCl2
_chemical_formula_sum   'Nb1 Ni1 Cl2'
_cell_volume   71.35
_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  Nb2  1  0.57  0.57  0.99  1.0
  Ni  Ni3  1  0.0  0.0  0.36  1.0
  Cl  Cl0  1  0.57  0.57  0.52  1.0
  Cl  Cl1  1  0.0  0.0  0.28  1.0

data_NbNiCl2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.43
_cell_length_b   4.43
_cell_length_c   7.26
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbNiCl2
_chemical_formula_sum   'Nb2 Ni2 Cl4'
_cell_volume   142.7
_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  0.07  0.5  0.99  1.0
  Ni  Ni1  2  0.0  0.0  0.36  1.0
  Cl  Cl2  2  0.0  0.0  0.28  1.0
  Cl  Cl3  2  0.07  0.5  0.52  1.0

Nb Ni Cl Cl
NbNiCl2 crystallizes in the monoclinic Cm space group. Nb(1) is bonded in a 9-coordinate geometry to four equivalent Nb(1), one Cl(1), and four equivalent Cl(2) atoms. All Nb(1)-Nb(1) bond lengths are 3.14 Å. The Nb(1)-Cl(1) bond length is 3.46 Å. There are a spread of Nb(1)-Cl(2) bond distances ranging from 2.81-3.25 Å. Ni(1) is bonded in a single-bond geometry to one Cl(2) and four equivalent Cl(1) atoms. The Ni(1)-Cl(2) bond length is 0.62 Å. There are a spread of Ni(1)-Cl(1) bond distances ranging from 2.22-2.76 Å. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 4-coordinate geometry to one Nb(1) and four equivalent Ni(1) atoms. In the second Cl site, Cl(2) is bonded in a single-bond geometry to four equivalent Nb(1) and one Ni(1) atom.