The compound described by Ni3Ga is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Ni(1), four equivalent Ni(2), and four equivalent Ga(1) atoms to form distorted NiGa4Ni8 cuboctahedra that share corners with twelve equivalent Ni(1)Ga4Ni8 cuboctahedra, edges with eight equivalent Ni(1)Ga4Ni8 cuboctahedra, edges with eight equivalent Ni(2)Ga4Ni8 cuboctahedra, edges with eight equivalent Ga(1)Ni12 cuboctahedra, faces with four equivalent Ni(2)Ga4Ni8 cuboctahedra, faces with four equivalent Ga(1)Ni12 cuboctahedra, and faces with ten equivalent Ni(1)Ga4Ni8 cuboctahedra. In the second Ni site, Ni(2) is bonded to eight equivalent Ni(1) and four equivalent Ga(1) atoms to form NiGa4Ni8 cuboctahedra that share corners with four equivalent Ni(2)Ga4Ni8 cuboctahedra, corners with eight equivalent Ga(1)Ni12 cuboctahedra, edges with eight equivalent Ni(2)Ga4Ni8 cuboctahedra, edges with sixteen equivalent Ni(1)Ga4Ni8 cuboctahedra, faces with four equivalent Ni(2)Ga4Ni8 cuboctahedra, faces with six equivalent Ga(1)Ni12 cuboctahedra, and faces with eight equivalent Ni(1)Ga4Ni8 cuboctahedra. Ga(1) is bonded to four equivalent Ni(2) and eight equivalent Ni(1) atoms to form GaNi12 cuboctahedra that share corners with four equivalent Ga(1)Ni12 cuboctahedra, corners with eight equivalent Ni(2)Ga4Ni8 cuboctahedra, edges with eight equivalent Ga(1)Ni12 cuboctahedra, edges with sixteen equivalent Ni(1)Ga4Ni8 cuboctahedra, faces with four equivalent Ga(1)Ni12 cuboctahedra, faces with six equivalent Ni(2)Ga4Ni8 cuboctahedra, and faces with eight equivalent Ni(1)Ga4Ni8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_GaNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.210
_cell_length_b   4.210
_cell_length_c   4.210
_cell_angle_alpha   128.693
_cell_angle_beta   128.693
_cell_angle_gamma   75.505
_symmetry_Int_Tables_number   1
_cell_volume   44.230
_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
  Ga  Ga0  1  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.750  0.250  0.500  1.0
  Ni  Ni2  1  0.250  0.750  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
[/CIF]
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The compound described by Ni3Ga is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to four equivalent Ni(1), four equivalent Ni(2), and four equivalent Ga(1) atoms to form distorted NiGa4Ni8 cuboctahedra that share corners with twelve equivalent Ni(1)Ga4Ni8 cuboctahedra, edges with eight equivalent Ni(1)Ga4Ni8 cuboctahedra, edges with eight equivalent Ni(2)Ga4Ni8 cuboctahedra, edges with eight equivalent Ga(1)Ni12 cuboctahedra, faces with four equivalent Ni(2)Ga4Ni8 cuboctahedra, faces with four equivalent Ga(1)Ni12 cuboctahedra, and faces with ten equivalent Ni(1)Ga4Ni8 cuboctahedra. In the second Ni site, Ni(2) is bonded to eight equivalent Ni(1) and four equivalent Ga(1) atoms to form NiGa4Ni8 cuboctahedra that share corners with four equivalent Ni(2)Ga4Ni8 cuboctahedra, corners with eight equivalent Ga(1)Ni12 cuboctahedra, edges with eight equivalent Ni(2)Ga4Ni8 cuboctahedra, edges with sixteen equivalent Ni(1)Ga4Ni8 cuboctahedra, faces with four equivalent Ni(2)Ga4Ni8 cuboctahedra, faces with six equivalent Ga(1)Ni12 cuboctahedra, and faces with eight equivalent Ni(1)Ga4Ni8 cuboctahedra. Ga(1) is bonded to four equivalent Ni(2) and eight equivalent Ni(1) atoms to form GaNi12 cuboctahedra that share corners with four equivalent Ga(1)Ni12 cuboctahedra, corners with eight equivalent Ni(2)Ga4Ni8 cuboctahedra, edges with eight equivalent Ga(1)Ni12 cuboctahedra, edges with sixteen equivalent Ni(1)Ga4Ni8 cuboctahedra, faces with four equivalent Ga(1)Ni12 cuboctahedra, faces with six equivalent Ni(2)Ga4Ni8 cuboctahedra, and faces with eight equivalent Ni(1)Ga4Ni8 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_GaNi3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.210
_cell_length_b   4.210
_cell_length_c   4.210
_cell_angle_alpha   128.693
_cell_angle_beta   128.693
_cell_angle_gamma   75.505
_symmetry_Int_Tables_number   1
_cell_volume   44.230
_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
  Ga  Ga0  1  0.000  0.000  0.000  1.0
  Ni  Ni1  1  0.750  0.250  0.500  1.0
  Ni  Ni2  1  0.250  0.750  0.500  1.0
  Ni  Ni3  1  0.500  0.500  0.000  1.0
[/CIF]
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