data_TiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.26
_cell_length_b   7.26
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNi
_chemical_formula_sum   'Ti9 Ni9'
_cell_volume   242.72
_cell_formula_units_Z   9
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  Ti9  1  0.0  0.19  0.16  1.0
  Ti  Ti10  1  0.0  0.0  0.42  1.0
  Ti  Ti11  1  0.63  0.1  0.16  1.0
  Ti  Ti12  1  0.6  0.16  0.53  1.0
  Ti  Ti13  1  0.8  0.0  0.53  1.0
  Ti  Ti14  1  0.23  0.13  0.53  1.0
  Ti  Ti15  1  0.35  0.0  0.95  1.0
  Ti  Ti16  1  0.45  0.25  0.95  1.0
  Ti  Ti17  1  0.82  0.04  0.95  1.0
  Ni  Ni0  1  0.67  0.03  0.84  1.0
  Ni  Ni1  1  0.66  0.0  0.84  1.0
  Ni  Ni2  1  0.3  0.26  0.84  1.0
  Ni  Ni3  1  0.26  0.0  0.71  1.0
  Ni  Ni4  1  0.5  0.34  0.71  1.0
  Ni  Ni5  1  0.87  0.95  0.71  1.0
  Ni  Ni6  1  0.63  0.1  0.31  1.0
  Ni  Ni7  1  0.0  0.19  0.31  1.0
  Ni  Ni8  1  0.0  0.0  0.29  1.0

data_TiNi
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.31
_cell_length_b   7.26
_cell_length_c   7.26
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiNi
_chemical_formula_sum   'Ti9 Ni9'
_cell_volume   242.72
_cell_formula_units_Z   9
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  Ti0  1  0.16  0.0  0.19  1.0
  Ti  Ti1  1  0.16  0.63  0.1  1.0
  Ti  Ti2  1  0.42  0.0  0.0  1.0
  Ti  Ti3  1  0.53  0.23  0.13  1.0
  Ti  Ti4  1  0.53  0.6  0.16  1.0
  Ti  Ti5  1  0.53  0.8  0.0  1.0
  Ti  Ti6  1  0.95  0.35  0.0  1.0
  Ti  Ti7  1  0.95  0.45  0.25  1.0
  Ti  Ti8  1  0.95  0.82  0.04  1.0
  Ni  Ni9  1  0.29  0.0  0.0  1.0
  Ni  Ni10  1  0.31  0.0  0.19  1.0
  Ni  Ni11  1  0.31  0.63  0.1  1.0
  Ni  Ni12  1  0.71  0.26  0.0  1.0
  Ni  Ni13  1  0.71  0.5  0.34  1.0
  Ni  Ni14  1  0.71  0.87  0.95  1.0
  Ni  Ni15  1  0.84  0.3  0.26  1.0
  Ni  Ni16  1  0.84  0.66  0.0  1.0
  Ni  Ni17  1  0.84  0.67  0.03  1.0

Ti Ti Ti Ti Ti Ti Ti Ti Ti Ni Ni Ni Ni Ni Ni Ni Ni Ni
Ti Ti Ti Ti Ti Ti Ti Ti Ti Ni Ni Ni Ni Ni Ni Ni Ni Ni 0 16 o o o 1 17 o o o 1 5 o o o 2 15 o o o 3 15 o o o 4 14 o - o 5 12 o o o 6 12 o o o 6 7 o o o 7 11 o o o 7 13 o o o 8 10 o o o 8 9 o o o 9 10 o o o 11 13 o o o 