The crystal structure described by NiTi crystallizes in the hexagonal P6mm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Ni(1) and six equivalent Ni(2) atoms to form a mixture of distorted corner and edge-sharing TiNi8 hexagonal bipyramids. In the second Ti site, Ti(2) is bonded in a 8-coordinate geometry to three equivalent Ti(2), two equivalent Ni(2), and three equivalent Ni(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Ti(1) and six equivalent Ti(2) atoms to form a mixture of corner and edge-sharing NiTi8 hexagonal bipyramids. In the second Ni site, Ni(2) is bonded in a 8-coordinate geometry to two equivalent Ti(2), three equivalent Ti(1), and three equivalent Ni(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.504
_cell_length_b   4.504
_cell_length_c   4.755
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   83.533
_cell_formula_units_Z   3
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  0.724  1.0
  Ti  Ti1  1  0.333  0.667  0.147  1.0
  Ti  Ti2  1  0.667  0.333  0.147  1.0
  Ni  Ni3  1  0.000  0.000  0.214  1.0
  Ni  Ni4  1  0.667  0.333  0.653  1.0
  Ni  Ni5  1  0.333  0.667  0.653  1.0
[/CIF]
.
The crystal structure described by NiTi crystallizes in the hexagonal P6mm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Ni(1) and six equivalent Ni(2) atoms to form a mixture of distorted corner and edge-sharing TiNi8 hexagonal bipyramids. In the second Ti site, Ti(2) is bonded in a 8-coordinate geometry to three equivalent Ti(2), two equivalent Ni(2), and three equivalent Ni(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent Ti(1) and six equivalent Ti(2) atoms to form a mixture of corner and edge-sharing NiTi8 hexagonal bipyramids. In the second Ni site, Ni(2) is bonded in a 8-coordinate geometry to two equivalent Ti(2), three equivalent Ti(1), and three equivalent Ni(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.504
_cell_length_b   4.504
_cell_length_c   4.755
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   83.533
_cell_formula_units_Z   3
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  0.724  1.0
  Ti  Ti1  1  0.333  0.667  0.147  1.0
  Ti  Ti2  1  0.667  0.333  0.147  1.0
  Ni  Ni3  1  0.000  0.000  0.214  1.0
  Ni  Ni4  1  0.667  0.333  0.653  1.0
  Ni  Ni5  1  0.333  0.667  0.653  1.0
[/CIF]
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