The structure described by Zn3Si is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to four equivalent Zn(1), four equivalent Zn(2), and four equivalent Si(1) atoms to form ZnZn8Si4 cuboctahedra that share corners with twelve equivalent Zn(1)Zn8Si4 cuboctahedra, edges with eight equivalent Zn(1)Zn8Si4 cuboctahedra, edges with eight equivalent Zn(2)Zn8Si4 cuboctahedra, edges with eight equivalent Si(1)Zn12 cuboctahedra, faces with four equivalent Zn(2)Zn8Si4 cuboctahedra, faces with four equivalent Si(1)Zn12 cuboctahedra, and faces with ten equivalent Zn(1)Zn8Si4 cuboctahedra. In the second Zn site, Zn(2) is bonded to eight equivalent Zn(1) and four equivalent Si(1) atoms to form ZnZn8Si4 cuboctahedra that share corners with four equivalent Zn(2)Zn8Si4 cuboctahedra, corners with eight equivalent Si(1)Zn12 cuboctahedra, edges with eight equivalent Zn(2)Zn8Si4 cuboctahedra, edges with sixteen equivalent Zn(1)Zn8Si4 cuboctahedra, faces with four equivalent Zn(2)Zn8Si4 cuboctahedra, faces with six equivalent Si(1)Zn12 cuboctahedra, and faces with eight equivalent Zn(1)Zn8Si4 cuboctahedra. Si(1) is bonded to four equivalent Zn(2) and eight equivalent Zn(1) atoms to form SiZn12 cuboctahedra that share corners with four equivalent Si(1)Zn12 cuboctahedra, corners with eight equivalent Zn(2)Zn8Si4 cuboctahedra, edges with eight equivalent Si(1)Zn12 cuboctahedra, edges with sixteen equivalent Zn(1)Zn8Si4 cuboctahedra, faces with four equivalent Si(1)Zn12 cuboctahedra, faces with six equivalent Zn(2)Zn8Si4 cuboctahedra, and faces with eight equivalent Zn(1)Zn8Si4 cuboctahedra. is represented by the CIF file [CIF]
data_Zn3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.832
_cell_length_b   4.832
_cell_length_c   4.832
_cell_angle_alpha   132.014
_cell_angle_beta   132.014
_cell_angle_gamma   70.207
_symmetry_Int_Tables_number   1
_cell_volume   61.040
_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
  Zn  Zn0  1  0.750  0.250  0.500  1.0
  Zn  Zn1  1  0.250  0.750  0.500  1.0
  Zn  Zn2  1  0.500  0.500  0.000  1.0
  Si  Si3  1  0.000  0.000  0.000  1.0
[/CIF]
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The structure described by Zn3Si is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to four equivalent Zn(1), four equivalent Zn(2), and four equivalent Si(1) atoms to form ZnZn8Si4 cuboctahedra that share corners with twelve equivalent Zn(1)Zn8Si4 cuboctahedra, edges with eight equivalent Zn(1)Zn8Si4 cuboctahedra, edges with eight equivalent Zn(2)Zn8Si4 cuboctahedra, edges with eight equivalent Si(1)Zn12 cuboctahedra, faces with four equivalent Zn(2)Zn8Si4 cuboctahedra, faces with four equivalent Si(1)Zn12 cuboctahedra, and faces with ten equivalent Zn(1)Zn8Si4 cuboctahedra. In the second Zn site, Zn(2) is bonded to eight equivalent Zn(1) and four equivalent Si(1) atoms to form ZnZn8Si4 cuboctahedra that share corners with four equivalent Zn(2)Zn8Si4 cuboctahedra, corners with eight equivalent Si(1)Zn12 cuboctahedra, edges with eight equivalent Zn(2)Zn8Si4 cuboctahedra, edges with sixteen equivalent Zn(1)Zn8Si4 cuboctahedra, faces with four equivalent Zn(2)Zn8Si4 cuboctahedra, faces with six equivalent Si(1)Zn12 cuboctahedra, and faces with eight equivalent Zn(1)Zn8Si4 cuboctahedra. Si(1) is bonded to four equivalent Zn(2) and eight equivalent Zn(1) atoms to form SiZn12 cuboctahedra that share corners with four equivalent Si(1)Zn12 cuboctahedra, corners with eight equivalent Zn(2)Zn8Si4 cuboctahedra, edges with eight equivalent Si(1)Zn12 cuboctahedra, edges with sixteen equivalent Zn(1)Zn8Si4 cuboctahedra, faces with four equivalent Si(1)Zn12 cuboctahedra, faces with six equivalent Zn(2)Zn8Si4 cuboctahedra, and faces with eight equivalent Zn(1)Zn8Si4 cuboctahedra. is represented by the CIF file [CIF]
data_Zn3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.832
_cell_length_b   4.832
_cell_length_c   4.832
_cell_angle_alpha   132.014
_cell_angle_beta   132.014
_cell_angle_gamma   70.207
_symmetry_Int_Tables_number   1
_cell_volume   61.040
_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
  Zn  Zn0  1  0.750  0.250  0.500  1.0
  Zn  Zn1  1  0.250  0.750  0.500  1.0
  Zn  Zn2  1  0.500  0.500  0.000  1.0
  Si  Si3  1  0.000  0.000  0.000  1.0
[/CIF]
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