The compound described by NbGa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Nb(1) is bonded to four equivalent Ga(1) and eight equivalent Ga(2) atoms to form NbGa12 cuboctahedra that share corners with four equivalent Nb(1)Ga12 cuboctahedra, edges with eight equivalent Nb(1)Ga12 cuboctahedra, edges with sixteen equivalent Ga(2)Nb4Ga8 cuboctahedra, faces with four equivalent Nb(1)Ga12 cuboctahedra, and faces with eight equivalent Ga(2)Nb4Ga8 cuboctahedra. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a distorted square co-planar geometry to four equivalent Nb(1) and eight equivalent Ga(2) atoms. In the second Ga site, Ga(2) is bonded to four equivalent Nb(1), four equivalent Ga(1), and four equivalent Ga(2) atoms to form GaNb4Ga8 cuboctahedra that share corners with twelve equivalent Ga(2)Nb4Ga8 cuboctahedra, edges with eight equivalent Nb(1)Ga12 cuboctahedra, edges with eight equivalent Ga(2)Nb4Ga8 cuboctahedra, faces with four equivalent Nb(1)Ga12 cuboctahedra, and faces with ten equivalent Ga(2)Nb4Ga8 cuboctahedra. is represented by the CIF card [CIF]
data_NbGa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.795
_cell_length_b   3.795
_cell_length_c   5.124
_cell_angle_alpha   111.736
_cell_angle_beta   111.736
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   62.884
_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  0.000  0.000  0.000  1.0
  Ga  Ga1  1  0.500  0.500  0.000  1.0
  Ga  Ga2  1  0.250  0.750  0.500  1.0
  Ga  Ga3  1  0.750  0.250  0.500  1.0
[/CIF]
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The compound described by NbGa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Nb(1) is bonded to four equivalent Ga(1) and eight equivalent Ga(2) atoms to form NbGa12 cuboctahedra that share corners with four equivalent Nb(1)Ga12 cuboctahedra, edges with eight equivalent Nb(1)Ga12 cuboctahedra, edges with sixteen equivalent Ga(2)Nb4Ga8 cuboctahedra, faces with four equivalent Nb(1)Ga12 cuboctahedra, and faces with eight equivalent Ga(2)Nb4Ga8 cuboctahedra. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a distorted square co-planar geometry to four equivalent Nb(1) and eight equivalent Ga(2) atoms. In the second Ga site, Ga(2) is bonded to four equivalent Nb(1), four equivalent Ga(1), and four equivalent Ga(2) atoms to form GaNb4Ga8 cuboctahedra that share corners with twelve equivalent Ga(2)Nb4Ga8 cuboctahedra, edges with eight equivalent Nb(1)Ga12 cuboctahedra, edges with eight equivalent Ga(2)Nb4Ga8 cuboctahedra, faces with four equivalent Nb(1)Ga12 cuboctahedra, and faces with ten equivalent Ga(2)Nb4Ga8 cuboctahedra. is represented by the CIF card [CIF]
data_NbGa3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.795
_cell_length_b   3.795
_cell_length_c   5.124
_cell_angle_alpha   111.736
_cell_angle_beta   111.736
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   62.884
_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  0.000  0.000  0.000  1.0
  Ga  Ga1  1  0.500  0.500  0.000  1.0
  Ga  Ga2  1  0.250  0.750  0.500  1.0
  Ga  Ga3  1  0.750  0.250  0.500  1.0
[/CIF]
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