The material structure described by Ti3Ni is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ti(1) is bonded to eight equivalent Ti(1) and four equivalent Ni(1) atoms to form distorted TiTi8Ni4 cuboctahedra that share corners with four equivalent Ni(1)Ti12 cuboctahedra, corners with fourteen equivalent Ti(1)Ti8Ni4 cuboctahedra, edges with six equivalent Ni(1)Ti12 cuboctahedra, edges with twelve equivalent Ti(1)Ti8Ni4 cuboctahedra, faces with four equivalent Ni(1)Ti12 cuboctahedra, and faces with sixteen equivalent Ti(1)Ti8Ni4 cuboctahedra. Ni(1) is bonded to twelve equivalent Ti(1) atoms to form NiTi12 cuboctahedra that share corners with six equivalent Ni(1)Ti12 cuboctahedra, corners with twelve equivalent Ti(1)Ti8Ni4 cuboctahedra, edges with eighteen equivalent Ti(1)Ti8Ni4 cuboctahedra, faces with eight equivalent Ni(1)Ti12 cuboctahedra, and faces with twelve equivalent Ti(1)Ti8Ni4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.446
_cell_length_b   5.446
_cell_length_c   4.625
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   118.794
_cell_formula_units_Z   2
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  0.173  0.346  0.250  1.0
  Ti  Ti1  1  0.827  0.173  0.750  1.0
  Ti  Ti2  1  0.346  0.173  0.750  1.0
  Ti  Ti3  1  0.827  0.654  0.750  1.0
  Ti  Ti4  1  0.173  0.827  0.250  1.0
  Ti  Ti5  1  0.654  0.827  0.250  1.0
  Ni  Ni6  1  0.667  0.333  0.250  1.0
  Ni  Ni7  1  0.333  0.667  0.750  1.0
[/CIF]
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The material structure described by Ti3Ni is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. Ti(1) is bonded to eight equivalent Ti(1) and four equivalent Ni(1) atoms to form distorted TiTi8Ni4 cuboctahedra that share corners with four equivalent Ni(1)Ti12 cuboctahedra, corners with fourteen equivalent Ti(1)Ti8Ni4 cuboctahedra, edges with six equivalent Ni(1)Ti12 cuboctahedra, edges with twelve equivalent Ti(1)Ti8Ni4 cuboctahedra, faces with four equivalent Ni(1)Ti12 cuboctahedra, and faces with sixteen equivalent Ti(1)Ti8Ni4 cuboctahedra. Ni(1) is bonded to twelve equivalent Ti(1) atoms to form NiTi12 cuboctahedra that share corners with six equivalent Ni(1)Ti12 cuboctahedra, corners with twelve equivalent Ti(1)Ti8Ni4 cuboctahedra, edges with eighteen equivalent Ti(1)Ti8Ni4 cuboctahedra, faces with eight equivalent Ni(1)Ti12 cuboctahedra, and faces with twelve equivalent Ti(1)Ti8Ni4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.446
_cell_length_b   5.446
_cell_length_c   4.625
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   118.794
_cell_formula_units_Z   2
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  0.173  0.346  0.250  1.0
  Ti  Ti1  1  0.827  0.173  0.750  1.0
  Ti  Ti2  1  0.346  0.173  0.750  1.0
  Ti  Ti3  1  0.827  0.654  0.750  1.0
  Ti  Ti4  1  0.173  0.827  0.250  1.0
  Ti  Ti5  1  0.654  0.827  0.250  1.0
  Ni  Ni6  1  0.667  0.333  0.250  1.0
  Ni  Ni7  1  0.333  0.667  0.750  1.0
[/CIF]
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