The crystal structure described by NiTi is alpha iridium vanadium-like structured and crystallizes in the trigonal P-3 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a body-centered cubic geometry to two equivalent Ni(1) and six equivalent Ni(3) atoms. In the second Ti site, Ti(2) is bonded in a 11-coordinate geometry to three equivalent Ti(3), two equivalent Ni(2), and six equivalent Ni(3) atoms. In the third Ti site, Ti(3) is bonded in a 8-coordinate geometry to one Ti(2), one Ni(1), two equivalent Ni(2), and five equivalent Ni(3) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a body-centered cubic geometry to two equivalent Ti(1) and six equivalent Ti(3) atoms. In the second Ni site, Ni(2) is bonded in a 11-coordinate geometry to two equivalent Ti(2), six equivalent Ti(3), and three equivalent Ni(3) atoms. In the third Ni site, Ni(3) is bonded in a 8-coordinate geometry to one Ti(1), two equivalent Ti(2), five equivalent Ti(3), and one Ni(2) atom. is represented by the CIF card [CIF]
data_TiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.219
_cell_length_b   7.219
_cell_length_c   5.313
_cell_angle_alpha   89.999
_cell_angle_beta   89.999
_cell_angle_gamma   119.996
_symmetry_Int_Tables_number   1
_cell_volume   239.769
_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  0.000  0.000  1.000  1.0
  Ti  Ti1  1  0.333  0.667  0.051  1.0
  Ti  Ti2  1  0.667  0.333  0.949  1.0
  Ti  Ti3  1  0.332  0.985  0.349  1.0
  Ti  Ti4  1  0.015  0.347  0.349  1.0
  Ti  Ti5  1  0.653  0.668  0.349  1.0
  Ti  Ti6  1  0.668  0.015  0.651  1.0
  Ti  Ti7  1  0.985  0.653  0.651  1.0
  Ti  Ti8  1  0.347  0.332  0.651  1.0
  Ni  Ni9  1  0.000  1.000  0.500  1.0
  Ni  Ni10  1  0.333  0.667  0.599  1.0
  Ni  Ni11  1  0.667  0.333  0.401  1.0
  Ni  Ni12  1  0.310  0.970  0.863  1.0
  Ni  Ni13  1  0.030  0.339  0.863  1.0
  Ni  Ni14  1  0.661  0.690  0.863  1.0
  Ni  Ni15  1  0.690  0.030  0.137  1.0
  Ni  Ni16  1  0.970  0.661  0.137  1.0
  Ni  Ni17  1  0.339  0.310  0.137  1.0
[/CIF]
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The crystal structure described by NiTi is alpha iridium vanadium-like structured and crystallizes in the trigonal P-3 space group. There are three inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a body-centered cubic geometry to two equivalent Ni(1) and six equivalent Ni(3) atoms. In the second Ti site, Ti(2) is bonded in a 11-coordinate geometry to three equivalent Ti(3), two equivalent Ni(2), and six equivalent Ni(3) atoms. In the third Ti site, Ti(3) is bonded in a 8-coordinate geometry to one Ti(2), one Ni(1), two equivalent Ni(2), and five equivalent Ni(3) atoms. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a body-centered cubic geometry to two equivalent Ti(1) and six equivalent Ti(3) atoms. In the second Ni site, Ni(2) is bonded in a 11-coordinate geometry to two equivalent Ti(2), six equivalent Ti(3), and three equivalent Ni(3) atoms. In the third Ni site, Ni(3) is bonded in a 8-coordinate geometry to one Ti(1), two equivalent Ti(2), five equivalent Ti(3), and one Ni(2) atom. is represented by the CIF card [CIF]
data_TiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.219
_cell_length_b   7.219
_cell_length_c   5.313
_cell_angle_alpha   89.999
_cell_angle_beta   89.999
_cell_angle_gamma   119.996
_symmetry_Int_Tables_number   1
_cell_volume   239.769
_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  0.000  0.000  1.000  1.0
  Ti  Ti1  1  0.333  0.667  0.051  1.0
  Ti  Ti2  1  0.667  0.333  0.949  1.0
  Ti  Ti3  1  0.332  0.985  0.349  1.0
  Ti  Ti4  1  0.015  0.347  0.349  1.0
  Ti  Ti5  1  0.653  0.668  0.349  1.0
  Ti  Ti6  1  0.668  0.015  0.651  1.0
  Ti  Ti7  1  0.985  0.653  0.651  1.0
  Ti  Ti8  1  0.347  0.332  0.651  1.0
  Ni  Ni9  1  0.000  1.000  0.500  1.0
  Ni  Ni10  1  0.333  0.667  0.599  1.0
  Ni  Ni11  1  0.667  0.333  0.401  1.0
  Ni  Ni12  1  0.310  0.970  0.863  1.0
  Ni  Ni13  1  0.030  0.339  0.863  1.0
  Ni  Ni14  1  0.661  0.690  0.863  1.0
  Ni  Ni15  1  0.690  0.030  0.137  1.0
  Ni  Ni16  1  0.970  0.661  0.137  1.0
  Ni  Ni17  1  0.339  0.310  0.137  1.0
[/CIF]
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