The material described by Ti8Co3NiInSn3 is Heusler-derived structured and crystallizes in the trigonal R3m space group. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a body-centered cubic geometry to one Co(3), three equivalent Co(2), one Sn(1), and three equivalent Sn(2) atoms. In the second Ti site, Ti(2) is bonded in a 8-coordinate geometry to three equivalent Co(3), one Ni(1), one Sn(2), and three equivalent Sn(3) atoms. In the third Ti site, Ti(3) is bonded in a distorted body-centered cubic geometry to one Co(1), three equivalent Ni(1), three equivalent In(1), and one Sn(3) atom. In the fourth Ti site, Ti(4) is bonded in a body-centered cubic geometry to one Co(2), three equivalent Co(1), one In(1), and three equivalent Sn(1) atoms. In the fifth Ti site, Ti(5) is bonded in a body-centered cubic geometry to one Co(2), three equivalent Co(3), one Sn(3), and three equivalent Sn(2) atoms. In the sixth Ti site, Ti(6) is bonded in a distorted body-centered cubic geometry to one Co(3), three equivalent Ni(1), one In(1), and three equivalent Sn(3) atoms. In the seventh Ti site, Ti(7) is bonded in a distorted body-centered cubic geometry to three equivalent Co(1), one Ni(1), three equivalent In(1), and one Sn(1) atom. In the eighth Ti site, Ti(8) is bonded in a body-centered cubic geometry to one Co(1), three equivalent Co(2), one Sn(2), and three equivalent Sn(1) atoms. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted body-centered cubic geometry to one Ti(3), one Ti(8), three equivalent Ti(4), three equivalent Ti(7), and three equivalent In(1) atoms. In the second Co site, Co(1) is bonded in a distorted body-centered cubic geometry to one Ti(3), one Ti(8), three equivalent Ti(4), three equivalent Ti(7), and three equivalent In(1) atoms. In the third Co site, Co(2) is bonded in a distorted body-centered cubic geometry to one Ti(4), one Ti(5), three equivalent Ti(1), and three equivalent Ti(8) atoms. In the fourth Co site, Co(3) is bonded in a distorted body-centered cubic geometry to one Ti(1), one Ti(6), three equivalent Ti(2), and three equivalent Ti(5) atoms. Ni(1) is bonded in a 11-coordinate geometry to one Ti(2), one Ti(7), three equivalent Ti(3), three equivalent Ti(6), and three equivalent In(1) atoms. In(1) is bonded in a 14-coordinate geometry to one Ti(4), one Ti(6), three equivalent Ti(3), three equivalent Ti(7), three equivalent Co(1), and three equivalent Ni(1) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a body-centered cubic geometry to one Ti(1), one Ti(7), three equivalent Ti(4), and three equivalent Ti(8) atoms. In the second Sn site, Sn(2) is bonded in a body-centered cubic geometry to one Ti(2), one Ti(8), three equivalent Ti(1), and three equivalent Ti(5) atoms. In the third Sn site, Sn(3) is bonded in a body-centered cubic geometry to one Ti(3), one Ti(5), three equivalent Ti(2), and three equivalent Ti(6) atoms. is represented by the CIF file [CIF]
data_Ti8InCo3NiSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.011
_cell_length_b   15.011
_cell_length_c   15.011
_cell_angle_alpha   17.359
_cell_angle_beta   17.359
_cell_angle_gamma   17.359
_symmetry_Int_Tables_number   1
_cell_volume   262.758
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.250  0.250  0.250  1.0
  Ti  Ti2  1  1.000  1.000  1.000  1.0
  Ti  Ti3  1  0.749  0.749  0.749  1.0
  Ti  Ti4  1  0.875  0.875  0.875  1.0
  Ti  Ti5  1  0.623  0.623  0.623  1.0
  Ti  Ti6  1  0.375  0.375  0.375  1.0
  Ti  Ti7  1  0.124  0.124  0.124  1.0
  In  In8  1  0.686  0.686  0.686  1.0
  Co  Co9  1  0.059  0.059  0.059  1.0
  Co  Co10  1  0.814  0.814  0.814  1.0
  Co  Co11  1  0.560  0.560  0.560  1.0
  Ni  Ni12  1  0.322  0.322  0.322  1.0
  Sn  Sn13  1  0.438  0.438  0.438  1.0
  Sn  Sn14  1  0.187  0.187  0.187  1.0
  Sn  Sn15  1  0.937  0.937  0.937  1.0
[/CIF]
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The material described by Ti8Co3NiInSn3 is Heusler-derived structured and crystallizes in the trigonal R3m space group. There are eight inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a body-centered cubic geometry to one Co(3), three equivalent Co(2), one Sn(1), and three equivalent Sn(2) atoms. In the second Ti site, Ti(2) is bonded in a 8-coordinate geometry to three equivalent Co(3), one Ni(1), one Sn(2), and three equivalent Sn(3) atoms. In the third Ti site, Ti(3) is bonded in a distorted body-centered cubic geometry to one Co(1), three equivalent Ni(1), three equivalent In(1), and one Sn(3) atom. In the fourth Ti site, Ti(4) is bonded in a body-centered cubic geometry to one Co(2), three equivalent Co(1), one In(1), and three equivalent Sn(1) atoms. In the fifth Ti site, Ti(5) is bonded in a body-centered cubic geometry to one Co(2), three equivalent Co(3), one Sn(3), and three equivalent Sn(2) atoms. In the sixth Ti site, Ti(6) is bonded in a distorted body-centered cubic geometry to one Co(3), three equivalent Ni(1), one In(1), and three equivalent Sn(3) atoms. In the seventh Ti site, Ti(7) is bonded in a distorted body-centered cubic geometry to three equivalent Co(1), one Ni(1), three equivalent In(1), and one Sn(1) atom. In the eighth Ti site, Ti(8) is bonded in a body-centered cubic geometry to one Co(1), three equivalent Co(2), one Sn(2), and three equivalent Sn(1) atoms. There are four inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted body-centered cubic geometry to one Ti(3), one Ti(8), three equivalent Ti(4), three equivalent Ti(7), and three equivalent In(1) atoms. In the second Co site, Co(1) is bonded in a distorted body-centered cubic geometry to one Ti(3), one Ti(8), three equivalent Ti(4), three equivalent Ti(7), and three equivalent In(1) atoms. In the third Co site, Co(2) is bonded in a distorted body-centered cubic geometry to one Ti(4), one Ti(5), three equivalent Ti(1), and three equivalent Ti(8) atoms. In the fourth Co site, Co(3) is bonded in a distorted body-centered cubic geometry to one Ti(1), one Ti(6), three equivalent Ti(2), and three equivalent Ti(5) atoms. Ni(1) is bonded in a 11-coordinate geometry to one Ti(2), one Ti(7), three equivalent Ti(3), three equivalent Ti(6), and three equivalent In(1) atoms. In(1) is bonded in a 14-coordinate geometry to one Ti(4), one Ti(6), three equivalent Ti(3), three equivalent Ti(7), three equivalent Co(1), and three equivalent Ni(1) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a body-centered cubic geometry to one Ti(1), one Ti(7), three equivalent Ti(4), and three equivalent Ti(8) atoms. In the second Sn site, Sn(2) is bonded in a body-centered cubic geometry to one Ti(2), one Ti(8), three equivalent Ti(1), and three equivalent Ti(5) atoms. In the third Sn site, Sn(3) is bonded in a body-centered cubic geometry to one Ti(3), one Ti(5), three equivalent Ti(2), and three equivalent Ti(6) atoms. is represented by the CIF file [CIF]
data_Ti8InCo3NiSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   15.011
_cell_length_b   15.011
_cell_length_c   15.011
_cell_angle_alpha   17.359
_cell_angle_beta   17.359
_cell_angle_gamma   17.359
_symmetry_Int_Tables_number   1
_cell_volume   262.758
_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  0.500  0.500  0.500  1.0
  Ti  Ti1  1  0.250  0.250  0.250  1.0
  Ti  Ti2  1  1.000  1.000  1.000  1.0
  Ti  Ti3  1  0.749  0.749  0.749  1.0
  Ti  Ti4  1  0.875  0.875  0.875  1.0
  Ti  Ti5  1  0.623  0.623  0.623  1.0
  Ti  Ti6  1  0.375  0.375  0.375  1.0
  Ti  Ti7  1  0.124  0.124  0.124  1.0
  In  In8  1  0.686  0.686  0.686  1.0
  Co  Co9  1  0.059  0.059  0.059  1.0
  Co  Co10  1  0.814  0.814  0.814  1.0
  Co  Co11  1  0.560  0.560  0.560  1.0
  Ni  Ni12  1  0.322  0.322  0.322  1.0
  Sn  Sn13  1  0.438  0.438  0.438  1.0
  Sn  Sn14  1  0.187  0.187  0.187  1.0
  Sn  Sn15  1  0.937  0.937  0.937  1.0
[/CIF]
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