The material structure described by NiTi is alpha iridium vanadium-like structured and crystallizes in the trigonal P31m space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 8-coordinate geometry to two equivalent Ni(1), three equivalent Ni(3), and three equivalent Ni(4) atoms. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to two equivalent Ni(2), three equivalent Ni(3), and three equivalent Ni(4) atoms. In the third Ti site, Ti(3) is bonded in a 8-coordinate geometry to one Ni(2), two equivalent Ni(1), two equivalent Ni(3), and three equivalent Ni(4) atoms. In the fourth Ti site, Ti(4) is bonded in a distorted body-centered cubic geometry to one Ni(2), two equivalent Ni(1), two equivalent Ni(4), and three equivalent Ni(3) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 8-coordinate geometry to two equivalent Ti(1), three equivalent Ti(3), and three equivalent Ti(4) atoms. In the second Ni site, Ni(2) is bonded in a 11-coordinate geometry to two equivalent Ti(2), three equivalent Ti(3), three equivalent Ti(4), and three equivalent Ni(3) atoms. In the third Ni site, Ni(3) is bonded in a 8-coordinate geometry to one Ti(2), two equivalent Ti(1), two equivalent Ti(3), three equivalent Ti(4), and one Ni(2) atom. In the fourth Ni site, Ni(4) is bonded in a distorted body-centered cubic geometry to one Ti(2), two equivalent Ti(1), two equivalent Ti(4), and three equivalent Ti(3) atoms. is represented by the CIF card [CIF]
data_TiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.247
_cell_length_b   7.247
_cell_length_c   5.397
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   245.459
_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  0.667  0.333  0.018  1.0
  Ti  Ti1  1  0.000  0.000  0.936  1.0
  Ti  Ti2  1  0.333  0.667  0.018  1.0
  Ti  Ti3  1  0.000  0.685  0.635  1.0
  Ti  Ti4  1  0.315  0.315  0.635  1.0
  Ti  Ti5  1  0.685  0.000  0.635  1.0
  Ti  Ti6  1  0.346  0.000  0.333  1.0
  Ti  Ti7  1  0.000  0.346  0.333  1.0
  Ti  Ti8  1  0.654  0.654  0.333  1.0
  Ni  Ni9  1  0.667  0.333  0.558  1.0
  Ni  Ni10  1  0.000  0.000  0.384  1.0
  Ni  Ni11  1  0.333  0.667  0.558  1.0
  Ni  Ni12  1  0.000  0.688  0.119  1.0
  Ni  Ni13  1  0.312  0.312  0.119  1.0
  Ni  Ni14  1  0.688  0.000  0.119  1.0
  Ni  Ni15  1  0.360  0.000  0.841  1.0
  Ni  Ni16  1  0.000  0.360  0.841  1.0
  Ni  Ni17  1  0.640  0.640  0.841  1.0
[/CIF]
.
The material structure described by NiTi is alpha iridium vanadium-like structured and crystallizes in the trigonal P31m space group. There are four inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 8-coordinate geometry to two equivalent Ni(1), three equivalent Ni(3), and three equivalent Ni(4) atoms. In the second Ti site, Ti(2) is bonded in a 7-coordinate geometry to two equivalent Ni(2), three equivalent Ni(3), and three equivalent Ni(4) atoms. In the third Ti site, Ti(3) is bonded in a 8-coordinate geometry to one Ni(2), two equivalent Ni(1), two equivalent Ni(3), and three equivalent Ni(4) atoms. In the fourth Ti site, Ti(4) is bonded in a distorted body-centered cubic geometry to one Ni(2), two equivalent Ni(1), two equivalent Ni(4), and three equivalent Ni(3) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 8-coordinate geometry to two equivalent Ti(1), three equivalent Ti(3), and three equivalent Ti(4) atoms. In the second Ni site, Ni(2) is bonded in a 11-coordinate geometry to two equivalent Ti(2), three equivalent Ti(3), three equivalent Ti(4), and three equivalent Ni(3) atoms. In the third Ni site, Ni(3) is bonded in a 8-coordinate geometry to one Ti(2), two equivalent Ti(1), two equivalent Ti(3), three equivalent Ti(4), and one Ni(2) atom. In the fourth Ni site, Ni(4) is bonded in a distorted body-centered cubic geometry to one Ti(2), two equivalent Ti(1), two equivalent Ti(4), and three equivalent Ti(3) atoms. is represented by the CIF card [CIF]
data_TiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.247
_cell_length_b   7.247
_cell_length_c   5.397
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   245.459
_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  0.667  0.333  0.018  1.0
  Ti  Ti1  1  0.000  0.000  0.936  1.0
  Ti  Ti2  1  0.333  0.667  0.018  1.0
  Ti  Ti3  1  0.000  0.685  0.635  1.0
  Ti  Ti4  1  0.315  0.315  0.635  1.0
  Ti  Ti5  1  0.685  0.000  0.635  1.0
  Ti  Ti6  1  0.346  0.000  0.333  1.0
  Ti  Ti7  1  0.000  0.346  0.333  1.0
  Ti  Ti8  1  0.654  0.654  0.333  1.0
  Ni  Ni9  1  0.667  0.333  0.558  1.0
  Ni  Ni10  1  0.000  0.000  0.384  1.0
  Ni  Ni11  1  0.333  0.667  0.558  1.0
  Ni  Ni12  1  0.000  0.688  0.119  1.0
  Ni  Ni13  1  0.312  0.312  0.119  1.0
  Ni  Ni14  1  0.688  0.000  0.119  1.0
  Ni  Ni15  1  0.360  0.000  0.841  1.0
  Ni  Ni16  1  0.000  0.360  0.841  1.0
  Ni  Ni17  1  0.640  0.640  0.841  1.0
[/CIF]
.