data_Mg3Ti2Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.63
_cell_length_b   8.63
_cell_length_c   8.63
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3Ti2Ni
_chemical_formula_sum   'Mg12 Ti8 Ni4'
_cell_volume   454.33
_cell_formula_units_Z   4
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  Mg0  1  0.15  0.8  0.15  1.0
  Mg  Mg1  1  0.15  0.51  0.15  1.0
  Mg  Mg2  1  0.15  0.15  0.8  1.0
  Mg  Mg3  1  0.15  0.15  0.51  1.0
  Mg  Mg4  1  0.8  0.15  0.15  1.0
  Mg  Mg5  1  0.51  0.15  0.15  1.0
  Mg  Mg6  1  0.1  0.1  0.75  1.0
  Mg  Mg7  1  0.1  0.1  0.45  1.0
  Mg  Mg8  1  0.1  0.75  0.1  1.0
  Mg  Mg9  1  0.1  0.45  0.1  1.0
  Mg  Mg10  1  0.45  0.1  0.1  1.0
  Mg  Mg11  1  0.75  0.1  0.1  1.0
  Ti  Ti16  1  1.0  1.0  1.0  1.0
  Ti  Ti17  1  1.0  0.1  0.1  1.0
  Ti  Ti18  1  0.1  0.1  1.0  1.0
  Ti  Ti19  1  0.1  1.0  0.1  1.0
  Ti  Ti20  1  0.26  0.05  0.05  1.0
  Ti  Ti21  1  0.26  0.26  0.26  1.0
  Ti  Ti22  1  0.05  0.05  0.26  1.0
  Ti  Ti23  1  0.05  0.26  0.05  1.0
  Ni  Ni12  1  0.53  0.53  0.53  1.0
  Ni  Ni13  1  0.53  0.58  0.58  1.0
  Ni  Ni14  1  0.58  0.58  0.53  1.0
  Ni  Ni15  1  0.58  0.53  0.58  1.0

data_Mg3Ti2Ni
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.63
_cell_length_b   8.63
_cell_length_c   21.14
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Mg3Ti2Ni
_chemical_formula_sum   'Mg36 Ti24 Ni12'
_cell_volume   1362.99
_cell_formula_units_Z   12
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  9  0.1  0.55  0.45  1.0
  Mg  Mg1  9  0.1  0.55  0.4  1.0
  Mg  Mg2  9  0.22  0.43  0.63  1.0
  Mg  Mg3  9  0.22  0.43  0.68  1.0
  Ti  Ti4  9  0.07  0.14  0.88  1.0
  Ti  Ti5  9  0.07  0.03  0.93  1.0
  Ti  Ti6  3  0.0  0.0  0.0  1.0
  Ti  Ti7  3  0.0  0.0  0.74  1.0
  Ni  Ni8  9  0.03  0.02  0.44  1.0
  Ni  Ni9  3  0.0  0.0  0.47  1.0

Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti Ti Ti Ti Ti Ti Ti Ti Ni Ni Ni Ni
Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Mg Ti Ti Ti Ti Ti Ti Ti Ti Ni Ni Ni Ni 0 8 o o o 0 12 - o - 1 9 o o o 1 17 o o o 2 6 o o o 2 12 - - o 3 7 o o o 3 17 o o o 4 11 o o o 4 12 o - - 5 10 o o o 5 17 o o o 6 12 - - o 7 17 o o o 8 12 - o - 9 17 o o o 10 17 o o o 11 12 o - - 12 14 + + o 12 15 + o + 12 13 o + + 13 15 + - o 13 14 + o - 13 18 + o o 13 19 + o o 14 15 o - + 14 16 o o + 14 19 o o + 15 16 o + o 15 18 o + o 20 23 o o o 20 22 o o o 20 21 o o o 21 23 o o o 21 22 o o o 22 23 o o o 