data_NbGaAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.52
_cell_length_b   4.52
_cell_length_c   3.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGaAs2
_chemical_formula_sum   'Nb1 Ga1 As2'
_cell_volume   69.25
_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  0.26  0.26  0.0  1.0
  Ga  Ga2  1  0.0  0.0  0.0  1.0
  As  As0  1  0.26  0.0  0.69  1.0
  As  As1  1  0.0  0.26  0.69  1.0

data_NbGaAs2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.4
_cell_length_b   6.4
_cell_length_c   3.39
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   NbGaAs2
_chemical_formula_sum   'Nb2 Ga2 As4'
_cell_volume   138.49
_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  0.26  0.0  0.0  1.0
  Ga  Ga1  2  0.0  0.0  0.0  1.0
  As  As2  4  0.13  0.13  0.69  1.0

Nb Ga As As
NbGaAs2 crystallizes in the monoclinic Cm space group. The structure is zero-dimensional and consists of two NbGaAs2 clusters. Nb(1) is bonded in a 3-coordinate geometry to one Ga(1) and two equivalent As(1) atoms. The Nb(1)-Ga(1) bond length is 1.67 Å. Both Nb(1)-As(1) bond lengths are 1.58 Å. Ga(1) is bonded in a 3-coordinate geometry to one Nb(1) and two equivalent As(1) atoms. Both Ga(1)-As(1) bond lengths are 1.58 Å. As(1) is bonded in a 2-coordinate geometry to one Nb(1) and one Ga(1) atom.