The material described by Nb2Ni3Ga crystallizes in the hexagonal P6_3/mmc space group. Nb(1) is bonded in a 16-coordinate geometry to four equivalent Nb(1), nine equivalent Ni(1), and three equivalent Ga(1) atoms. Ni(1) is bonded to six equivalent Nb(1), four equivalent Ni(1), and two equivalent Ga(1) atoms to form NiNb6Ga2Ni4 cuboctahedra that share corners with four equivalent Ga(1)Nb6Ni6 cuboctahedra, corners with fourteen equivalent Ni(1)Nb6Ga2Ni4 cuboctahedra, edges with six equivalent Ni(1)Nb6Ga2Ni4 cuboctahedra, faces with six equivalent Ga(1)Nb6Ni6 cuboctahedra, and faces with twelve equivalent Ni(1)Nb6Ga2Ni4 cuboctahedra. Ga(1) is bonded to six equivalent Nb(1) and six equivalent Ni(1) atoms to form GaNb6Ni6 cuboctahedra that share corners with twelve equivalent Ni(1)Nb6Ga2Ni4 cuboctahedra, edges with six equivalent Ga(1)Nb6Ni6 cuboctahedra, faces with two equivalent Ga(1)Nb6Ni6 cuboctahedra, and faces with eighteen equivalent Ni(1)Nb6Ga2Ni4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb2GaNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.922
_cell_length_b   4.922
_cell_length_c   7.778
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   163.153
_cell_formula_units_Z   2
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  0.333  0.667  0.440  1.0
  Nb  Nb1  1  0.667  0.333  0.560  1.0
  Nb  Nb2  1  0.667  0.333  0.940  1.0
  Nb  Nb3  1  0.333  0.667  0.060  1.0
  Ga  Ga4  1  0.000  0.000  0.500  1.0
  Ga  Ga5  1  0.000  0.000  0.000  1.0
  Ni  Ni6  1  0.828  0.172  0.250  1.0
  Ni  Ni7  1  0.828  0.656  0.250  1.0
  Ni  Ni8  1  0.344  0.172  0.250  1.0
  Ni  Ni9  1  0.172  0.828  0.750  1.0
  Ni  Ni10  1  0.172  0.344  0.750  1.0
  Ni  Ni11  1  0.656  0.828  0.750  1.0
[/CIF]
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The material described by Nb2Ni3Ga crystallizes in the hexagonal P6_3/mmc space group. Nb(1) is bonded in a 16-coordinate geometry to four equivalent Nb(1), nine equivalent Ni(1), and three equivalent Ga(1) atoms. Ni(1) is bonded to six equivalent Nb(1), four equivalent Ni(1), and two equivalent Ga(1) atoms to form NiNb6Ga2Ni4 cuboctahedra that share corners with four equivalent Ga(1)Nb6Ni6 cuboctahedra, corners with fourteen equivalent Ni(1)Nb6Ga2Ni4 cuboctahedra, edges with six equivalent Ni(1)Nb6Ga2Ni4 cuboctahedra, faces with six equivalent Ga(1)Nb6Ni6 cuboctahedra, and faces with twelve equivalent Ni(1)Nb6Ga2Ni4 cuboctahedra. Ga(1) is bonded to six equivalent Nb(1) and six equivalent Ni(1) atoms to form GaNb6Ni6 cuboctahedra that share corners with twelve equivalent Ni(1)Nb6Ga2Ni4 cuboctahedra, edges with six equivalent Ga(1)Nb6Ni6 cuboctahedra, faces with two equivalent Ga(1)Nb6Ni6 cuboctahedra, and faces with eighteen equivalent Ni(1)Nb6Ga2Ni4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nb2GaNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.922
_cell_length_b   4.922
_cell_length_c   7.778
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   163.153
_cell_formula_units_Z   2
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  0.333  0.667  0.440  1.0
  Nb  Nb1  1  0.667  0.333  0.560  1.0
  Nb  Nb2  1  0.667  0.333  0.940  1.0
  Nb  Nb3  1  0.333  0.667  0.060  1.0
  Ga  Ga4  1  0.000  0.000  0.500  1.0
  Ga  Ga5  1  0.000  0.000  0.000  1.0
  Ni  Ni6  1  0.828  0.172  0.250  1.0
  Ni  Ni7  1  0.828  0.656  0.250  1.0
  Ni  Ni8  1  0.344  0.172  0.250  1.0
  Ni  Ni9  1  0.172  0.828  0.750  1.0
  Ni  Ni10  1  0.172  0.344  0.750  1.0
  Ni  Ni11  1  0.656  0.828  0.750  1.0
[/CIF]
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