The compound described by Ti3In is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Ti(1), four equivalent Ti(2), and four equivalent In(1) atoms to form TiTi8In4 cuboctahedra that share corners with twelve equivalent Ti(1)Ti8In4 cuboctahedra, edges with eight equivalent Ti(1)Ti8In4 cuboctahedra, edges with eight equivalent Ti(2)Ti8In4 cuboctahedra, edges with eight equivalent In(1)Ti12 cuboctahedra, faces with four equivalent Ti(2)Ti8In4 cuboctahedra, faces with four equivalent In(1)Ti12 cuboctahedra, and faces with ten equivalent Ti(1)Ti8In4 cuboctahedra. In the second Ti site, Ti(2) is bonded to eight equivalent Ti(1) and four equivalent In(1) atoms to form distorted TiTi8In4 cuboctahedra that share corners with four equivalent Ti(2)Ti8In4 cuboctahedra, corners with eight equivalent In(1)Ti12 cuboctahedra, edges with eight equivalent Ti(2)Ti8In4 cuboctahedra, edges with sixteen equivalent Ti(1)Ti8In4 cuboctahedra, faces with four equivalent Ti(2)Ti8In4 cuboctahedra, faces with six equivalent In(1)Ti12 cuboctahedra, and faces with eight equivalent Ti(1)Ti8In4 cuboctahedra. In(1) is bonded to four equivalent Ti(2) and eight equivalent Ti(1) atoms to form InTi12 cuboctahedra that share corners with four equivalent In(1)Ti12 cuboctahedra, corners with eight equivalent Ti(2)Ti8In4 cuboctahedra, edges with eight equivalent In(1)Ti12 cuboctahedra, edges with sixteen equivalent Ti(1)Ti8In4 cuboctahedra, faces with four equivalent In(1)Ti12 cuboctahedra, faces with six equivalent Ti(2)Ti8In4 cuboctahedra, and faces with eight equivalent Ti(1)Ti8In4 cuboctahedra. is represented by the CIF card [CIF]
data_Ti3In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.238
_cell_length_b   5.238
_cell_length_c   5.238
_cell_angle_alpha   134.052
_cell_angle_beta   134.052
_cell_angle_gamma   67.006
_symmetry_Int_Tables_number   1
_cell_volume   73.006
_cell_formula_units_Z   1
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  0.750  0.250  0.500  1.0
  Ti  Ti1  1  0.250  0.750  0.500  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  In  In3  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Ti3In is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to four equivalent Ti(1), four equivalent Ti(2), and four equivalent In(1) atoms to form TiTi8In4 cuboctahedra that share corners with twelve equivalent Ti(1)Ti8In4 cuboctahedra, edges with eight equivalent Ti(1)Ti8In4 cuboctahedra, edges with eight equivalent Ti(2)Ti8In4 cuboctahedra, edges with eight equivalent In(1)Ti12 cuboctahedra, faces with four equivalent Ti(2)Ti8In4 cuboctahedra, faces with four equivalent In(1)Ti12 cuboctahedra, and faces with ten equivalent Ti(1)Ti8In4 cuboctahedra. In the second Ti site, Ti(2) is bonded to eight equivalent Ti(1) and four equivalent In(1) atoms to form distorted TiTi8In4 cuboctahedra that share corners with four equivalent Ti(2)Ti8In4 cuboctahedra, corners with eight equivalent In(1)Ti12 cuboctahedra, edges with eight equivalent Ti(2)Ti8In4 cuboctahedra, edges with sixteen equivalent Ti(1)Ti8In4 cuboctahedra, faces with four equivalent Ti(2)Ti8In4 cuboctahedra, faces with six equivalent In(1)Ti12 cuboctahedra, and faces with eight equivalent Ti(1)Ti8In4 cuboctahedra. In(1) is bonded to four equivalent Ti(2) and eight equivalent Ti(1) atoms to form InTi12 cuboctahedra that share corners with four equivalent In(1)Ti12 cuboctahedra, corners with eight equivalent Ti(2)Ti8In4 cuboctahedra, edges with eight equivalent In(1)Ti12 cuboctahedra, edges with sixteen equivalent Ti(1)Ti8In4 cuboctahedra, faces with four equivalent In(1)Ti12 cuboctahedra, faces with six equivalent Ti(2)Ti8In4 cuboctahedra, and faces with eight equivalent Ti(1)Ti8In4 cuboctahedra. is represented by the CIF card [CIF]
data_Ti3In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.238
_cell_length_b   5.238
_cell_length_c   5.238
_cell_angle_alpha   134.052
_cell_angle_beta   134.052
_cell_angle_gamma   67.006
_symmetry_Int_Tables_number   1
_cell_volume   73.006
_cell_formula_units_Z   1
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  0.750  0.250  0.500  1.0
  Ti  Ti1  1  0.250  0.750  0.500  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  In  In3  1  0.000  0.000  0.000  1.0
[/CIF]
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