data_Ti16Al7Ni6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.69
_cell_length_b   8.69
_cell_length_c   8.69
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti16Al7Ni6
_chemical_formula_sum   'Ti16 Al7 Ni6'
_cell_volume   463.54
_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
  Ti  Ti13  1  0.6  0.54  0.54  1.0
  Ti  Ti14  1  0.54  0.6  0.54  1.0
  Ti  Ti15  1  0.54  0.54  0.6  1.0
  Ti  Ti16  1  0.6  0.6  0.6  1.0
  Ti  Ti17  1  0.75  0.68  0.75  1.0
  Ti  Ti18  1  0.68  0.75  0.75  1.0
  Ti  Ti19  1  0.75  0.75  0.68  1.0
  Ti  Ti20  1  0.68  0.68  0.68  1.0
  Ti  Ti21  1  0.72  0.56  0.56  1.0
  Ti  Ti22  1  0.56  0.72  0.56  1.0
  Ti  Ti23  1  0.56  0.56  0.72  1.0
  Ti  Ti24  1  0.72  0.72  0.72  1.0
  Ti  Ti25  1  0.72  0.56  0.72  1.0
  Ti  Ti26  1  0.56  0.72  0.72  1.0
  Ti  Ti27  1  0.72  0.72  0.56  1.0
  Ti  Ti28  1  0.56  0.56  0.56  1.0
  Al  Al0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.0  0.07  0.07  1.0
  Al  Al2  1  0.14  0.07  0.07  1.0
  Al  Al3  1  0.07  0.14  0.07  1.0
  Al  Al4  1  0.07  0.0  0.07  1.0
  Al  Al5  1  0.07  0.07  0.14  1.0
  Al  Al6  1  0.07  0.07  0.0  1.0
  Ni  Ni7  1  0.8  0.14  0.14  1.0
  Ni  Ni8  1  0.49  0.14  0.14  1.0
  Ni  Ni9  1  0.14  0.49  0.14  1.0
  Ni  Ni10  1  0.14  0.8  0.14  1.0
  Ni  Ni11  1  0.14  0.14  0.49  1.0
  Ni  Ni12  1  0.14  0.14  0.8  1.0

data_Ti16Al7Ni6
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.69
_cell_length_b   8.69
_cell_length_c   21.28
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Ti16Al7Ni6
_chemical_formula_sum   'Ti48 Al21 Ni18'
_cell_volume   1390.62
_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
  Ti  Ti0  9  0.02  0.04  0.44  1.0
  Ti  Ti1  9  0.04  0.02  0.28  1.0
  Ti  Ti2  9  0.05  0.11  0.38  1.0
  Ti  Ti3  9  0.11  0.05  0.33  1.0
  Ti  Ti4  3  0.0  0.0  0.28  1.0
  Ti  Ti5  3  0.0  0.0  0.32  1.0
  Ti  Ti6  3  0.0  0.0  0.4  1.0
  Ti  Ti7  3  0.0  0.0  0.44  1.0
  Al  Al8  9  0.02  0.05  0.9  1.0
  Al  Al9  9  0.05  0.02  0.95  1.0
  Al  Al10  3  0.0  0.0  0.0  1.0
  Ni  Ni11  9  0.1  0.55  0.41  1.0
  Ni  Ni12  9  0.22  0.44  0.64  1.0

Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Al Al Al Al Al Al Al Ni Ni Ni Ni Ni Ni
Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Ti Al Al Al Al Al Al Al Ni Ni Ni Ni Ni Ni 0 15 o o o 0 3 o o o 1 15 o o o 1 3 o o o 2 15 o o o 2 3 o o o 3 15 o o o 3 10 o o o 3 9 o o o 3 8 o o o 4 11 o o o 4 7 o o o 5 11 o o o 5 7 o o o 6 11 o o o 6 7 o o o 7 13 o o o 7 12 o o o 7 14 o o o 7 11 o o o 16 22 o o o 16 20 o o o 16 17 o o o 17 22 o o o 17 20 o o o 17 23 - o o 18 21 o o o 18 19 o o o 19 21 o o o 20 22 o o o 20 26 o - o 22 28 o o - 23 24 o o o 24 27 o o o 24 25 o o o 25 27 o o o 25 26 o o o 27 28 o o o 