The structure described by Ti5NiSn3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Ni(1) and five equivalent Sn(1) atoms to form a mixture of distorted corner, face, and edge-sharing TiNi2Sn5 pentagonal bipyramids. In the second Ti site, Ti(2) is bonded in a 8-coordinate geometry to two equivalent Ti(2) and six equivalent Sn(1) atoms. Ni(1) is bonded to six equivalent Ti(1) atoms to form face-sharing NiTi6 octahedra. Sn(1) is bonded in a 9-coordinate geometry to four equivalent Ti(2) and five equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_Ti5NiSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.203
_cell_length_b   8.203
_cell_length_c   5.516
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   321.447
_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  0.255  0.000  0.750  1.0
  Ti  Ti1  1  0.745  0.000  0.250  1.0
  Ti  Ti2  1  0.000  0.255  0.750  1.0
  Ti  Ti3  1  0.000  0.745  0.250  1.0
  Ti  Ti4  1  0.745  0.745  0.750  1.0
  Ti  Ti5  1  0.255  0.255  0.250  1.0
  Ti  Ti6  1  0.333  0.667  0.500  1.0
  Ti  Ti7  1  0.667  0.333  0.500  1.0
  Ti  Ti8  1  0.667  0.333  0.000  1.0
  Ti  Ti9  1  0.333  0.667  0.000  1.0
  Ni  Ni10  1  0.000  0.000  0.500  1.0
  Ni  Ni11  1  0.000  0.000  0.000  1.0
  Sn  Sn12  1  0.610  0.000  0.750  1.0
  Sn  Sn13  1  0.390  0.000  0.250  1.0
  Sn  Sn14  1  0.000  0.610  0.750  1.0
  Sn  Sn15  1  0.000  0.390  0.250  1.0
  Sn  Sn16  1  0.390  0.390  0.750  1.0
  Sn  Sn17  1  0.610  0.610  0.250  1.0
[/CIF]
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The structure described by Ti5NiSn3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent Ni(1) and five equivalent Sn(1) atoms to form a mixture of distorted corner, face, and edge-sharing TiNi2Sn5 pentagonal bipyramids. In the second Ti site, Ti(2) is bonded in a 8-coordinate geometry to two equivalent Ti(2) and six equivalent Sn(1) atoms. Ni(1) is bonded to six equivalent Ti(1) atoms to form face-sharing NiTi6 octahedra. Sn(1) is bonded in a 9-coordinate geometry to four equivalent Ti(2) and five equivalent Ti(1) atoms. is represented by the CIF file [CIF]
data_Ti5NiSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.203
_cell_length_b   8.203
_cell_length_c   5.516
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   321.447
_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  0.255  0.000  0.750  1.0
  Ti  Ti1  1  0.745  0.000  0.250  1.0
  Ti  Ti2  1  0.000  0.255  0.750  1.0
  Ti  Ti3  1  0.000  0.745  0.250  1.0
  Ti  Ti4  1  0.745  0.745  0.750  1.0
  Ti  Ti5  1  0.255  0.255  0.250  1.0
  Ti  Ti6  1  0.333  0.667  0.500  1.0
  Ti  Ti7  1  0.667  0.333  0.500  1.0
  Ti  Ti8  1  0.667  0.333  0.000  1.0
  Ti  Ti9  1  0.333  0.667  0.000  1.0
  Ni  Ni10  1  0.000  0.000  0.500  1.0
  Ni  Ni11  1  0.000  0.000  0.000  1.0
  Sn  Sn12  1  0.610  0.000  0.750  1.0
  Sn  Sn13  1  0.390  0.000  0.250  1.0
  Sn  Sn14  1  0.000  0.610  0.750  1.0
  Sn  Sn15  1  0.000  0.390  0.250  1.0
  Sn  Sn16  1  0.390  0.390  0.750  1.0
  Sn  Sn17  1  0.610  0.610  0.250  1.0
[/CIF]
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