The crystal structure described by Zr5Sn crystallizes in the hexagonal P-62m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent Zr(1), six equivalent Zr(2), and three equivalent Sn(1) atoms to form distorted ZrZr9Sn3 cuboctahedra that share corners with nine equivalent Zr(1)Zr9Sn3 cuboctahedra, corners with nine equivalent Sn(1)Zr12 cuboctahedra, edges with six equivalent Zr(1)Zr9Sn3 cuboctahedra, edges with twelve equivalent Zr(2)Zr10Sn2 cuboctahedra, faces with three equivalent Sn(1)Zr12 cuboctahedra, faces with five equivalent Zr(1)Zr9Sn3 cuboctahedra, and faces with twelve equivalent Zr(2)Zr10Sn2 cuboctahedra. In the second Zr site, Zr(2) is bonded to four equivalent Zr(1), six equivalent Zr(2), and two equivalent Sn(1) atoms to form distorted ZrZr10Sn2 cuboctahedra that share corners with eighteen equivalent Zr(2)Zr10Sn2 cuboctahedra, edges with four equivalent Sn(1)Zr12 cuboctahedra, edges with six equivalent Zr(2)Zr10Sn2 cuboctahedra, edges with eight equivalent Zr(1)Zr9Sn3 cuboctahedra, faces with four equivalent Sn(1)Zr12 cuboctahedra, faces with eight equivalent Zr(2)Zr10Sn2 cuboctahedra, and faces with eight equivalent Zr(1)Zr9Sn3 cuboctahedra. Sn(1) is bonded to six equivalent Zr(1) and six equivalent Zr(2) atoms to form SnZr12 cuboctahedra that share corners with eighteen equivalent Zr(1)Zr9Sn3 cuboctahedra, edges with six equivalent Sn(1)Zr12 cuboctahedra, edges with twelve equivalent Zr(2)Zr10Sn2 cuboctahedra, faces with two equivalent Sn(1)Zr12 cuboctahedra, faces with six equivalent Zr(1)Zr9Sn3 cuboctahedra, and faces with twelve equivalent Zr(2)Zr10Sn2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr5Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.567
_cell_length_b   5.567
_cell_length_c   5.147
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   138.119
_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
  Zr  Zr0  1  0.667  0.333  0.000  1.0
  Zr  Zr1  1  0.333  0.667  0.000  1.0
  Zr  Zr2  1  0.000  0.323  0.500  1.0
  Zr  Zr3  1  0.677  0.677  0.500  1.0
  Zr  Zr4  1  0.323  0.000  0.500  1.0
  Sn  Sn5  1  0.000  0.000  0.000  1.0
[/CIF]
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The crystal structure described by Zr5Sn crystallizes in the hexagonal P-62m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to three equivalent Zr(1), six equivalent Zr(2), and three equivalent Sn(1) atoms to form distorted ZrZr9Sn3 cuboctahedra that share corners with nine equivalent Zr(1)Zr9Sn3 cuboctahedra, corners with nine equivalent Sn(1)Zr12 cuboctahedra, edges with six equivalent Zr(1)Zr9Sn3 cuboctahedra, edges with twelve equivalent Zr(2)Zr10Sn2 cuboctahedra, faces with three equivalent Sn(1)Zr12 cuboctahedra, faces with five equivalent Zr(1)Zr9Sn3 cuboctahedra, and faces with twelve equivalent Zr(2)Zr10Sn2 cuboctahedra. In the second Zr site, Zr(2) is bonded to four equivalent Zr(1), six equivalent Zr(2), and two equivalent Sn(1) atoms to form distorted ZrZr10Sn2 cuboctahedra that share corners with eighteen equivalent Zr(2)Zr10Sn2 cuboctahedra, edges with four equivalent Sn(1)Zr12 cuboctahedra, edges with six equivalent Zr(2)Zr10Sn2 cuboctahedra, edges with eight equivalent Zr(1)Zr9Sn3 cuboctahedra, faces with four equivalent Sn(1)Zr12 cuboctahedra, faces with eight equivalent Zr(2)Zr10Sn2 cuboctahedra, and faces with eight equivalent Zr(1)Zr9Sn3 cuboctahedra. Sn(1) is bonded to six equivalent Zr(1) and six equivalent Zr(2) atoms to form SnZr12 cuboctahedra that share corners with eighteen equivalent Zr(1)Zr9Sn3 cuboctahedra, edges with six equivalent Sn(1)Zr12 cuboctahedra, edges with twelve equivalent Zr(2)Zr10Sn2 cuboctahedra, faces with two equivalent Sn(1)Zr12 cuboctahedra, faces with six equivalent Zr(1)Zr9Sn3 cuboctahedra, and faces with twelve equivalent Zr(2)Zr10Sn2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr5Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.567
_cell_length_b   5.567
_cell_length_c   5.147
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   138.119
_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
  Zr  Zr0  1  0.667  0.333  0.000  1.0
  Zr  Zr1  1  0.333  0.667  0.000  1.0
  Zr  Zr2  1  0.000  0.323  0.500  1.0
  Zr  Zr3  1  0.677  0.677  0.500  1.0
  Zr  Zr4  1  0.323  0.000  0.500  1.0
  Sn  Sn5  1  0.000  0.000  0.000  1.0
[/CIF]
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