data_NbNiAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.01
_cell_length_b   8.01
_cell_length_c   8.01
_cell_angle_alpha   22.09
_cell_angle_beta   22.09
_cell_angle_gamma   22.09
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbNiAs2
_chemical_formula_sum   'Nb1 Ni1 As2'
_cell_volume   63.79
_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  0.0  0.0  0.72  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0
  As  As0  1  0.0  0.0  0.41  1.0
  As  As1  1  0.0  0.0  0.03  1.0

data_NbNiAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.32
_cell_length_b   3.07
_cell_length_c   8.01
_cell_angle_alpha   90.0
_cell_angle_beta   102.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbNiAs2
_chemical_formula_sum   'Nb2 Ni2 As4'
_cell_volume   127.58
_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  0.0  0.0  0.28  1.0
  Ni  Ni1  2  0.0  0.0  0.0  1.0
  As  As2  2  0.0  0.0  0.59  1.0
  As  As3  2  0.0  0.0  0.97  1.0

Nb Ni As As
Nb Ni As As 0 2 o o o 0 3 o o + 0 1 o o + 1 3 o o o 1 2 o o o 2 2 o + - 2 2 + - o 2 2 + o - 2 3 o o o 
NbNiAs2 is Cyanogen Chloride-like structured and crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two NbNiAs2 clusters. Nb(1) is bonded in a linear geometry to one Ni(1) and one As(1) atom. The Nb(1)-Ni(1) bond length is 2.24 Å. The Nb(1)-As(1) bond length is 2.50 Å. Ni(1) is bonded in a single-bond geometry to one Nb(1) and one As(2) atom. The Ni(1)-As(2) bond length is 0.26 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a single-bond geometry to one Nb(1) atom. In the second As site, As(2) is bonded in a single-bond geometry to one Ni(1) atom.