The compound described by Zn3In 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 In(1) atoms to form ZnZn8In4 cuboctahedra that share corners with twelve equivalent Zn(1)Zn8In4 cuboctahedra, edges with eight equivalent Zn(1)Zn8In4 cuboctahedra, edges with eight equivalent Zn(2)Zn8In4 cuboctahedra, edges with eight equivalent In(1)Zn12 cuboctahedra, faces with four equivalent Zn(2)Zn8In4 cuboctahedra, faces with four equivalent In(1)Zn12 cuboctahedra, and faces with ten equivalent Zn(1)Zn8In4 cuboctahedra. In the second Zn site, Zn(2) is bonded to eight equivalent Zn(1) and four equivalent In(1) atoms to form ZnZn8In4 cuboctahedra that share corners with four equivalent Zn(2)Zn8In4 cuboctahedra, corners with eight equivalent In(1)Zn12 cuboctahedra, edges with eight equivalent Zn(2)Zn8In4 cuboctahedra, edges with sixteen equivalent Zn(1)Zn8In4 cuboctahedra, faces with four equivalent Zn(2)Zn8In4 cuboctahedra, faces with six equivalent In(1)Zn12 cuboctahedra, and faces with eight equivalent Zn(1)Zn8In4 cuboctahedra. In(1) is bonded to four equivalent Zn(2) and eight equivalent Zn(1) atoms to form InZn12 cuboctahedra that share corners with four equivalent In(1)Zn12 cuboctahedra, corners with eight equivalent Zn(2)Zn8In4 cuboctahedra, edges with eight equivalent In(1)Zn12 cuboctahedra, edges with sixteen equivalent Zn(1)Zn8In4 cuboctahedra, faces with four equivalent In(1)Zn12 cuboctahedra, faces with six equivalent Zn(2)Zn8In4 cuboctahedra, and faces with eight equivalent Zn(1)Zn8In4 cuboctahedra. is represented by the CIF file [CIF]
data_Zn3In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.067
_cell_length_b   5.067
_cell_length_c   5.067
_cell_angle_alpha   130.781
_cell_angle_beta   130.781
_cell_angle_gamma   72.161
_symmetry_Int_Tables_number   1
_cell_volume   72.912
_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
  In  In3  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by Zn3In 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 In(1) atoms to form ZnZn8In4 cuboctahedra that share corners with twelve equivalent Zn(1)Zn8In4 cuboctahedra, edges with eight equivalent Zn(1)Zn8In4 cuboctahedra, edges with eight equivalent Zn(2)Zn8In4 cuboctahedra, edges with eight equivalent In(1)Zn12 cuboctahedra, faces with four equivalent Zn(2)Zn8In4 cuboctahedra, faces with four equivalent In(1)Zn12 cuboctahedra, and faces with ten equivalent Zn(1)Zn8In4 cuboctahedra. In the second Zn site, Zn(2) is bonded to eight equivalent Zn(1) and four equivalent In(1) atoms to form ZnZn8In4 cuboctahedra that share corners with four equivalent Zn(2)Zn8In4 cuboctahedra, corners with eight equivalent In(1)Zn12 cuboctahedra, edges with eight equivalent Zn(2)Zn8In4 cuboctahedra, edges with sixteen equivalent Zn(1)Zn8In4 cuboctahedra, faces with four equivalent Zn(2)Zn8In4 cuboctahedra, faces with six equivalent In(1)Zn12 cuboctahedra, and faces with eight equivalent Zn(1)Zn8In4 cuboctahedra. In(1) is bonded to four equivalent Zn(2) and eight equivalent Zn(1) atoms to form InZn12 cuboctahedra that share corners with four equivalent In(1)Zn12 cuboctahedra, corners with eight equivalent Zn(2)Zn8In4 cuboctahedra, edges with eight equivalent In(1)Zn12 cuboctahedra, edges with sixteen equivalent Zn(1)Zn8In4 cuboctahedra, faces with four equivalent In(1)Zn12 cuboctahedra, faces with six equivalent Zn(2)Zn8In4 cuboctahedra, and faces with eight equivalent Zn(1)Zn8In4 cuboctahedra. is represented by the CIF file [CIF]
data_Zn3In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.067
_cell_length_b   5.067
_cell_length_c   5.067
_cell_angle_alpha   130.781
_cell_angle_beta   130.781
_cell_angle_gamma   72.161
_symmetry_Int_Tables_number   1
_cell_volume   72.912
_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
  In  In3  1  0.000  0.000  0.000  1.0
[/CIF]
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