data_MgGaNi4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgGaNi4
_chemical_formula_sum   'Mg1 Ga1 Ni4'
_cell_volume   77.02
_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
  Mg  Mg1  1  0.0  0.0  0.0  1.0
  Ga  Ga0  1  0.07  0.07  0.07  1.0
  Ni  Ni2  1  0.22  0.22  0.53  1.0
  Ni  Ni3  1  0.22  0.53  0.22  1.0
  Ni  Ni4  1  0.53  0.22  0.22  1.0
  Ni  Ni5  1  0.53  0.53  0.53  1.0

data_MgGaNi4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   4.78
_cell_length_b   4.78
_cell_length_c   11.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   MgGaNi4
_chemical_formula_sum   'Mg3 Ga3 Ni12'
_cell_volume   231.05
_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
  Mg  Mg0  3  0.0  0.0  0.0  1.0
  Ga  Ga1  3  0.0  0.0  0.93  1.0
  Ni  Ni2  9  0.11  0.21  0.68  1.0
  Ni  Ni3  3  0.0  0.0  0.47  1.0

Mg Ga Ni Ni Ni Ni
Mg Ga Ni Ni Ni Ni 0 1 o o o 0 5 o - - 0 5 - o - 0 5 - - o 1 5 o o - 1 5 o - o 1 5 - o o 2 4 o o o 2 3 o o o 2 5 o o o 2 5 o - o 2 5 - o o 3 4 o o o 3 5 o o o 3 5 o o - 3 5 - o o 4 5 o o o 4 5 o o - 4 5 o - o 
MgNi4Ga crystallizes in the trigonal R3m space group. Mg(1) is bonded in a single-bond geometry to three equivalent Ni(1), three equivalent Ni(2), and one Ga(1) atom. All Mg(1)-Ni(1) bond lengths are 1.89 Å. All Mg(1)-Ni(2) bond lengths are 3.16 Å. The Mg(1)-Ga(1) bond length is 0.76 Å. There are two inequivalent Ni sites. In the first Ni site, Ni(2) is bonded in a 15-coordinate geometry to three equivalent Mg(1), nine equivalent Ni(1), and three equivalent Ga(1) atoms. There are three shorter (2.61 Å) and six longer (2.83 Å) Ni(2)-Ni(1) bond lengths. All Ni(2)-Ga(1) bond lengths are 3.18 Å. In the second Ni site, Ni(1) is bonded in a 3-coordinate geometry to one Mg(1), two equivalent Ni(1), and three equivalent Ni(2) atoms. Both Ni(1)-Ni(1) bond lengths are 1.51 Å. Ga(1) is bonded in a single-bond geometry to one Mg(1) and three equivalent Ni(2) atoms.