The crystal structure described by TiZn16 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Cmcm space group. Ti(1) is bonded in a 15-coordinate geometry to one Zn(6), two equivalent Zn(3), two equivalent Zn(4), two equivalent Zn(7), four equivalent Zn(1), and four equivalent Zn(2) atoms. There are seven inequivalent Zn sites. In the first Zn site, Zn(6) is bonded in a 9-coordinate geometry to one Ti(1), two equivalent Zn(3), four equivalent Zn(1), and four equivalent Zn(2) atoms. In the second Zn site, Zn(7) is bonded to two equivalent Ti(1), two equivalent Zn(4), four equivalent Zn(1), and four equivalent Zn(2) atoms to form ZnTi2Zn10 cuboctahedra that share corners with two equivalent Zn(7)Ti2Zn10 cuboctahedra and faces with six equivalent Zn(5)Zn12 cuboctahedra. In the third Zn site, Zn(1) is bonded in a 13-coordinate geometry to one Ti(1), one Zn(3), one Zn(6), one Zn(7), two equivalent Zn(1), two equivalent Zn(4), two equivalent Zn(5), and three equivalent Zn(2) atoms. In the fourth Zn site, Zn(2) is bonded in a 8-coordinate geometry to one Ti(1), one Zn(2), one Zn(3), one Zn(4), one Zn(6), one Zn(7), two equivalent Zn(5), and three equivalent Zn(1) atoms. In the fifth Zn site, Zn(3) is bonded in a 11-coordinate geometry to one Ti(1), one Zn(3), one Zn(6), two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(4), and two equivalent Zn(5) atoms. In the sixth Zn site, Zn(4) is bonded in a 10-coordinate geometry to one Ti(1), one Zn(4), one Zn(5), one Zn(7), two equivalent Zn(2), two equivalent Zn(3), and four equivalent Zn(1) atoms. In the seventh Zn site, Zn(5) is bonded to one Zn(4), one Zn(5), two equivalent Zn(3), four equivalent Zn(1), and four equivalent Zn(2) atoms to form distorted ZnZn12 cuboctahedra that share edges with three equivalent Zn(5)Zn12 cuboctahedra,  a faceface with one Zn(5)Zn12 cuboctahedra, and faces with three equivalent Zn(7)Ti2Zn10 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiZn16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.795
_cell_length_b   6.795
_cell_length_c   11.497
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   111.752
_symmetry_Int_Tables_number   1
_cell_volume   493.114
_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  0.047  0.953  0.750  1.0
  Ti  Ti1  1  0.953  0.047  0.250  1.0
  Zn  Zn2  1  0.354  0.982  0.930  1.0
  Zn  Zn3  1  0.646  0.018  0.430  1.0
  Zn  Zn4  1  0.982  0.354  0.070  1.0
  Zn  Zn5  1  0.018  0.646  0.570  1.0
  Zn  Zn6  1  0.646  0.018  0.070  1.0
  Zn  Zn7  1  0.354  0.982  0.570  1.0
  Zn  Zn8  1  0.018  0.646  0.930  1.0
  Zn  Zn9  1  0.982  0.354  0.430  1.0
  Zn  Zn10  1  0.655  0.760  0.866  1.0
  Zn  Zn11  1  0.345  0.240  0.366  1.0
  Zn  Zn12  1  0.760  0.655  0.134  1.0
  Zn  Zn13  1  0.240  0.345  0.634  1.0
  Zn  Zn14  1  0.345  0.240  0.134  1.0
  Zn  Zn15  1  0.655  0.760  0.634  1.0
  Zn  Zn16  1  0.240  0.345  0.866  1.0
  Zn  Zn17  1  0.760  0.655  0.366  1.0
  Zn  Zn18  1  0.479  0.191  0.750  1.0
  Zn  Zn19  1  0.521  0.809  0.250  1.0
  Zn  Zn20  1  0.191  0.479  0.250  1.0
  Zn  Zn21  1  0.809  0.521  0.750  1.0
  Zn  Zn22  1  0.176  0.824  0.360  1.0
  Zn  Zn23  1  0.824  0.176  0.860  1.0
  Zn  Zn24  1  0.824  0.176  0.640  1.0
  Zn  Zn25  1  0.176  0.824  0.140  1.0
  Zn  Zn26  1  0.620  0.380  0.969  1.0
  Zn  Zn27  1  0.380  0.620  0.469  1.0
  Zn  Zn28  1  0.380  0.620  0.031  1.0
  Zn  Zn29  1  0.620  0.380  0.531  1.0
  Zn  Zn30  1  0.291  0.709  0.750  1.0
  Zn  Zn31  1  0.709  0.291  0.250  1.0
  Zn  Zn32  1  0.000  0.000  0.000  1.0
  Zn  Zn33  1  0.000  0.000  0.500  1.0
[/CIF]
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The crystal structure described by TiZn16 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Cmcm space group. Ti(1) is bonded in a 15-coordinate geometry to one Zn(6), two equivalent Zn(3), two equivalent Zn(4), two equivalent Zn(7), four equivalent Zn(1), and four equivalent Zn(2) atoms. There are seven inequivalent Zn sites. In the first Zn site, Zn(6) is bonded in a 9-coordinate geometry to one Ti(1), two equivalent Zn(3), four equivalent Zn(1), and four equivalent Zn(2) atoms. In the second Zn site, Zn(7) is bonded to two equivalent Ti(1), two equivalent Zn(4), four equivalent Zn(1), and four equivalent Zn(2) atoms to form ZnTi2Zn10 cuboctahedra that share corners with two equivalent Zn(7)Ti2Zn10 cuboctahedra and faces with six equivalent Zn(5)Zn12 cuboctahedra. In the third Zn site, Zn(1) is bonded in a 13-coordinate geometry to one Ti(1), one Zn(3), one Zn(6), one Zn(7), two equivalent Zn(1), two equivalent Zn(4), two equivalent Zn(5), and three equivalent Zn(2) atoms. In the fourth Zn site, Zn(2) is bonded in a 8-coordinate geometry to one Ti(1), one Zn(2), one Zn(3), one Zn(4), one Zn(6), one Zn(7), two equivalent Zn(5), and three equivalent Zn(1) atoms. In the fifth Zn site, Zn(3) is bonded in a 11-coordinate geometry to one Ti(1), one Zn(3), one Zn(6), two equivalent Zn(1), two equivalent Zn(2), two equivalent Zn(4), and two equivalent Zn(5) atoms. In the sixth Zn site, Zn(4) is bonded in a 10-coordinate geometry to one Ti(1), one Zn(4), one Zn(5), one Zn(7), two equivalent Zn(2), two equivalent Zn(3), and four equivalent Zn(1) atoms. In the seventh Zn site, Zn(5) is bonded to one Zn(4), one Zn(5), two equivalent Zn(3), four equivalent Zn(1), and four equivalent Zn(2) atoms to form distorted ZnZn12 cuboctahedra that share edges with three equivalent Zn(5)Zn12 cuboctahedra,  a faceface with one Zn(5)Zn12 cuboctahedra, and faces with three equivalent Zn(7)Ti2Zn10 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_TiZn16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.795
_cell_length_b   6.795
_cell_length_c   11.497
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   111.752
_symmetry_Int_Tables_number   1
_cell_volume   493.114
_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  0.047  0.953  0.750  1.0
  Ti  Ti1  1  0.953  0.047  0.250  1.0
  Zn  Zn2  1  0.354  0.982  0.930  1.0
  Zn  Zn3  1  0.646  0.018  0.430  1.0
  Zn  Zn4  1  0.982  0.354  0.070  1.0
  Zn  Zn5  1  0.018  0.646  0.570  1.0
  Zn  Zn6  1  0.646  0.018  0.070  1.0
  Zn  Zn7  1  0.354  0.982  0.570  1.0
  Zn  Zn8  1  0.018  0.646  0.930  1.0
  Zn  Zn9  1  0.982  0.354  0.430  1.0
  Zn  Zn10  1  0.655  0.760  0.866  1.0
  Zn  Zn11  1  0.345  0.240  0.366  1.0
  Zn  Zn12  1  0.760  0.655  0.134  1.0
  Zn  Zn13  1  0.240  0.345  0.634  1.0
  Zn  Zn14  1  0.345  0.240  0.134  1.0
  Zn  Zn15  1  0.655  0.760  0.634  1.0
  Zn  Zn16  1  0.240  0.345  0.866  1.0
  Zn  Zn17  1  0.760  0.655  0.366  1.0
  Zn  Zn18  1  0.479  0.191  0.750  1.0
  Zn  Zn19  1  0.521  0.809  0.250  1.0
  Zn  Zn20  1  0.191  0.479  0.250  1.0
  Zn  Zn21  1  0.809  0.521  0.750  1.0
  Zn  Zn22  1  0.176  0.824  0.360  1.0
  Zn  Zn23  1  0.824  0.176  0.860  1.0
  Zn  Zn24  1  0.824  0.176  0.640  1.0
  Zn  Zn25  1  0.176  0.824  0.140  1.0
  Zn  Zn26  1  0.620  0.380  0.969  1.0
  Zn  Zn27  1  0.380  0.620  0.469  1.0
  Zn  Zn28  1  0.380  0.620  0.031  1.0
  Zn  Zn29  1  0.620  0.380  0.531  1.0
  Zn  Zn30  1  0.291  0.709  0.750  1.0
  Zn  Zn31  1  0.709  0.291  0.250  1.0
  Zn  Zn32  1  0.000  0.000  0.000  1.0
  Zn  Zn33  1  0.000  0.000  0.500  1.0
[/CIF]
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