data_Zr2NbAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   4.91
_cell_angle_alpha   103.15
_cell_angle_beta   103.15
_cell_angle_gamma   39.15
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbAs
_chemical_formula_sum   'Zr2 Nb1 As1'
_cell_volume   78.54
_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
  Zr  Zr2  1  0.42  0.0  0.73  1.0
  Zr  Zr3  1  0.07  0.0  0.32  1.0
  Nb  Nb1  1  0.33  0.0  0.44  1.0
  As  As0  1  0.29  0.0  0.42  1.0

data_Zr2NbAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.42
_cell_length_b   4.91
_cell_length_c   5.11
_cell_angle_alpha   103.15
_cell_angle_beta   109.57
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2NbAs
_chemical_formula_sum   'Zr2 Nb1 As1'
_cell_volume   78.54
_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
  Zr  Zr0  1  0.0  0.32  0.07  1.0
  Zr  Zr1  1  0.0  0.73  0.42  1.0
  Nb  Nb2  1  0.0  0.44  0.33  1.0
  As  As3  1  0.0  0.42  0.29  1.0

Zr Zr Nb As
Zr Zr Nb As 0 3 o o o 0 2 o o o 1 3 o o o 1 2 o o o 2 3 o o o 
Zr2NbAs crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Zr2NbAs cluster. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a single-bond geometry to one Nb(1) atom. The Zr(1)-Nb(1) bond length is 1.40 Å. In the second Zr site, Zr(2) is bonded in a single-bond geometry to one As(1) atom. The Zr(2)-As(1) bond length is 1.13 Å. Nb(1) is bonded in a single-bond geometry to one Zr(1) and one As(1) atom. The Nb(1)-As(1) bond length is 0.21 Å. As(1) is bonded in a distorted linear geometry to one Zr(2) and one Nb(1) atom.