data_BaGaCuNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   4.98
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaGaCuNi
_chemical_formula_sum   'Ba1 Ga1 Cu1 Ni1'
_cell_volume   87.16
_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
  Ba  Ba0  1  0.52  0.52  0.52  1.0
  Ga  Ga2  1  0.28  0.28  0.28  1.0
  Cu  Cu1  1  0.76  0.76  0.76  1.0
  Ni  Ni3  1  0.0  0.0  0.0  1.0

data_BaGaCuNi
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.98
_cell_length_b   4.98
_cell_length_c   12.19
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   BaGaCuNi
_chemical_formula_sum   'Ba3 Ga3 Cu3 Ni3'
_cell_volume   261.48
_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
  Ba  Ba0  3  0.0  0.0  0.48  1.0
  Ga  Ga1  3  0.0  0.0  0.72  1.0
  Cu  Cu2  3  0.0  0.0  0.24  1.0
  Ni  Ni3  3  0.0  0.0  0.0  1.0

Ba Ga Cu Ni
Ba Ga Cu Ni 0 3 o o + 0 3 o + o 0 3 o + + 0 3 + o o 0 3 + o + 0 3 + + o 0 1 o o o 0 1 o o + 0 1 + o o 0 1 o + o 0 2 o - o 0 2 - o o 0 2 o o - 0 2 o o o 1 3 o o o 1 3 o o + 1 3 o + o 1 3 + o o 1 2 - o o 1 2 o - o 1 2 o o - 1 2 o - - 1 2 - o - 1 2 - - o 2 3 + o + 2 3 o + + 2 3 + + o 2 3 + + + 
BaNiCuGa crystallizes in the trigonal R3m space group. Ba(1) is bonded in a distorted body-centered cubic geometry to six equivalent Ni(1), four equivalent Cu(1), and four equivalent Ga(1) atoms. There are three shorter (3.39 Å) and three longer (3.66 Å) Ba(1)-Ni(1) bond lengths. There is one shorter (2.93 Å) and three longer (3.09 Å) Ba(1)-Cu(1) bond lengths. There is one shorter (2.93 Å) and three longer (3.09 Å) Ba(1)-Ga(1) bond lengths. Ni(1) is bonded in a 13-coordinate geometry to six equivalent Ba(1), four equivalent Cu(1), and three equivalent Ga(1) atoms. There is one shorter (2.93 Å) and three longer (3.09 Å) Ni(1)-Cu(1) bond lengths. All Ni(1)-Ga(1) bond lengths are 2.95 Å. Cu(1) is bonded in a 8-coordinate geometry to four equivalent Ba(1) and four equivalent Ni(1) atoms. Ga(1) is bonded in a 7-coordinate geometry to four equivalent Ba(1) and three equivalent Ni(1) atoms.