data_CaNb2As
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.26
_cell_length_b   5.26
_cell_length_c   5.26
_cell_angle_alpha   135.24
_cell_angle_beta   128.96
_cell_angle_gamma   70.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2As
_chemical_formula_sum   'Ca1 Nb2 As1'
_cell_volume   78.2
_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
  Ca  Ca1  1  0.0  0.0  0.33  1.0
  Nb  Nb2  1  0.0  0.27  0.25  1.0
  Nb  Nb3  1  0.0  0.0  0.41  1.0
  As  As0  1  0.0  0.0  0.22  1.0

data_CaNb2As
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.01
_cell_length_b   4.53
_cell_length_c   5.26
_cell_angle_alpha   115.52
_cell_angle_beta   112.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaNb2As
_chemical_formula_sum   'Ca1 Nb2 As1'
_cell_volume   78.2
_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
  Ca  Ca0  1  0.0  0.33  0.33  1.0
  Nb  Nb1  1  0.0  0.41  0.41  1.0
  Nb  Nb2  1  0.73  0.99  0.99  1.0
  As  As3  1  0.0  0.22  0.22  1.0

Ca Nb Nb As
Ca Nb Nb As 0 2 o o o 0 3 o o o 1 3 o o o 
CaNb2As crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CaNb2As cluster. Ca(1) is bonded in a linear geometry to one Nb(2) and one As(1) atom. The Ca(1)-Nb(2) bond length is 0.44 Å. The Ca(1)-As(1) bond length is 0.57 Å. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a single-bond geometry to one As(1) atom. The Nb(1)-As(1) bond length is 1.30 Å. In the second Nb site, Nb(2) is bonded in a single-bond geometry to one Ca(1) atom. As(1) is bonded in a distorted bent 120 degrees geometry to one Ca(1) and one Nb(1) atom.