data_Nb2CdGa
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   8.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CdGa
_chemical_formula_sum   'Nb2 Cd1 Ga1'
_cell_volume   71.24
_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  0.9  0.0  0.05  1.0
  Nb  Nb3  1  0.9  0.0  0.78  1.0
  Cd  Cd0  1  0.0  0.0  0.42  1.0
  Ga  Ga1  1  0.0  0.0  0.0  1.0

data_Nb2CdGa
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.85
_cell_length_b   2.85
_cell_length_c   8.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   96.12
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CdGa
_chemical_formula_sum   'Nb2 Cd1 Ga1'
_cell_volume   71.24
_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  Nb0  1  0.9  0.0  0.05  1.0
  Nb  Nb1  1  0.9  0.0  0.78  1.0
  Cd  Cd2  1  0.0  0.0  0.42  1.0
  Ga  Ga3  1  0.0  0.0  0.0  1.0

Nb Nb Cd Ga
Nb2CdGa crystallizes in the triclinic P1 space group. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a single-bond geometry to one Cd(1) and one Ga(1) atom. The Nb(1)-Cd(1) bond length is 3.21 Å. The Nb(1)-Ga(1) bond length is 0.56 Å. In the second Nb site, Nb(2) is bonded in a single-bond geometry to one Cd(1) and one Ga(1) atom. The Nb(2)-Cd(1) bond length is 3.21 Å. The Nb(2)-Ga(1) bond length is 1.97 Å. Cd(1) is bonded to one Nb(1), one Nb(2), and four equivalent Cd(1) atoms to form a mixture of edge and corner-sharing CdNb2Cd4 octahedra. The corner-sharing octahedra are not tilted. All Cd(1)-Cd(1) bond lengths are 2.85 Å. Ga(1) is bonded in a distorted single-bond geometry to one Nb(1) and one Nb(2) atom.