data_NbGa4Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   5.01
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbGa4Ni
_chemical_formula_sum   'Nb1 Ga4 Ni1'
_cell_volume   88.98
_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  Nb4  1  0.32  0.32  0.32  1.0
  Ga  Ga0  1  0.43  0.43  0.66  1.0
  Ga  Ga1  1  0.43  0.66  0.43  1.0
  Ga  Ga2  1  0.66  0.43  0.43  1.0
  Ga  Ga3  1  0.66  0.66  0.66  1.0
  Ni  Ni5  1  0.0  0.0  0.0  1.0

data_NbGa4Ni
_symmetry_space_group_name_H-M   R3m
_cell_length_a   5.01
_cell_length_b   5.01
_cell_length_c   12.27
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NbGa4Ni
_chemical_formula_sum   'Nb3 Ga12 Ni3'
_cell_volume   266.94
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.68  1.0
  Ga  Ga1  9  0.08  0.15  0.49  1.0
  Ga  Ga2  3  0.0  0.0  0.34  1.0
  Ni  Ni3  3  0.0  0.0  0.0  1.0

Nb Ga Ga Ga Ga Ni
NbNiGa4 crystallizes in the trigonal R3m space group. Nb(1) is bonded to three equivalent Ni(1), three equivalent Ga(2), and six equivalent Ga(1) atoms to form a mixture of distorted edge and corner-sharing NbGa9Ni3 cuboctahedra. All Nb(1)-Ni(1) bond lengths are 2.90 Å. All Nb(1)-Ga(2) bond lengths are 2.90 Å. There are three shorter (2.43 Å) and three longer (2.84 Å) Nb(1)-Ga(1) bond lengths. Ni(1) is bonded in a 9-coordinate geometry to three equivalent Nb(1), three equivalent Ga(1), and three equivalent Ga(2) atoms. All Ni(1)-Ga(1) bond lengths are 3.08 Å. All Ni(1)-Ga(2) bond lengths are 2.90 Å. There are two inequivalent Ga sites. In the first Ga site, Ga(1) is bonded in a 2-coordinate geometry to two equivalent Nb(1), one Ni(1), one Ga(2), and two equivalent Ga(1) atoms. The Ga(1)-Ga(2) bond length is 1.97 Å. Both Ga(1)-Ga(1) bond lengths are 1.14 Å. In the second Ga site, Ga(2) is bonded in a distorted q6 geometry to three equivalent Nb(1), three equivalent Ni(1), and three equivalent Ga(1) atoms.