data_NdGaNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   4.54
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdGaNi2
_chemical_formula_sum   'Nd1 Ga1 Ni2'
_cell_volume   66.29
_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
  Nd  Nd1  1  0.21  0.21  0.21  1.0
  Ga  Ga0  1  0.0  0.0  0.0  1.0
  Ni  Ni2  1  0.82  0.82  0.82  1.0
  Ni  Ni3  1  0.61  0.61  0.61  1.0

data_NdGaNi2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.54
_cell_length_b   4.54
_cell_length_c   11.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   NdGaNi2
_chemical_formula_sum   'Nd3 Ga3 Ni6'
_cell_volume   198.87
_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
  Nd  Nd0  3  0.0  0.0  0.79  1.0
  Ga  Ga1  3  0.0  0.0  -0.0  1.0
  Ni  Ni2  3  0.0  0.0  0.18  1.0
  Ni  Ni3  3  0.0  0.0  0.39  1.0

Nd Ga Ni Ni
Nd Ga Ni Ni 0 1 o o o 0 1 o o + 0 1 + o o 0 1 o + o 0 2 - - o 0 2 - o - 0 2 o - - 0 3 - o o 0 3 o - o 0 3 o o - 1 2 - - - 1 3 o - - 1 3 - o - 1 3 - - o 2 3 o o o 2 3 o + o 2 3 + o o 2 3 o o + 
NdNi2Ga crystallizes in the trigonal R3m space group. Nd(1) is bonded in a 10-coordinate geometry to three equivalent Ni(1), three equivalent Ni(2), and four equivalent Ga(1) atoms. All Nd(1)-Ni(1) bond lengths are 2.71 Å. All Nd(1)-Ni(2) bond lengths are 2.71 Å. There is one shorter (2.36 Å) and three longer (2.95 Å) Nd(1)-Ga(1) bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 5-coordinate geometry to three equivalent Nd(1), one Ni(2), and one Ga(1) atom. The Ni(1)-Ni(2) bond length is 2.36 Å. The Ni(1)-Ga(1) bond length is 2.02 Å. In the second Ni site, Ni(2) is bonded in a 7-coordinate geometry to three equivalent Nd(1), one Ni(1), and three equivalent Ga(1) atoms. All Ni(2)-Ga(1) bond lengths are 2.71 Å. Ga(1) is bonded in a distorted linear geometry to four equivalent Nd(1), one Ni(1), and three equivalent Ni(2) atoms.