The structure described by ZrSn crystallizes in the hexagonal P-6m2 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent Zr(2); four equivalent Zr(1); two equivalent Sn(1); and four Sn(2,2) atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with four equivalent Sn(1)Zr6Sn6 cuboctahedra; corners with fourteen Zr(1,1)Zr6Sn6 cuboctahedra; edges with two equivalent Sn(1)Zr6Sn6 cuboctahedra; edges with four equivalent Zr(1)Zr6Sn6 cuboctahedra; edges with four equivalent Zr(2)Zr6Sn6 cuboctahedra; edges with eight Sn(2,2)Zr6Sn6 cuboctahedra; faces with two equivalent Zr(2)Zr6Sn6 cuboctahedra; faces with two equivalent Sn(1)Zr6Sn6 cuboctahedra; faces with six Zr(1,1)Zr6Sn6 cuboctahedra; and faces with ten Sn(2,2)Zr6Sn6 cuboctahedra. In the second Zr site, Zr(1) is bonded to two equivalent Zr(2); four Zr(1,1); two equivalent Sn(1); and four Sn(2,2) atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with four equivalent Sn(1)Zr6Sn6 cuboctahedra; corners with fourteen Zr(1,1)Zr6Sn6 cuboctahedra; edges with two equivalent Sn(1)Zr6Sn6 cuboctahedra; edges with four Zr(1,1)Zr6Sn6 cuboctahedra; edges with four equivalent Zr(2)Zr6Sn6 cuboctahedra; edges with eight Sn(2,2)Zr6Sn6 cuboctahedra; faces with two equivalent Zr(2)Zr6Sn6 cuboctahedra; faces with two equivalent Sn(1)Zr6Sn6 cuboctahedra; faces with six Zr(1,1)Zr6Sn6 cuboctahedra; and faces with ten Sn(2,2)Zr6Sn6 cuboctahedra. In the third Zr site, Zr(2) is bonded to six Zr(1,1) and six Sn(2,2) atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with six equivalent Zr(2)Zr6Sn6 cuboctahedra; corners with twelve Sn(2,2)Zr6Sn6 cuboctahedra; edges with six Sn(2,2)Zr6Sn6 cuboctahedra; edges with twelve Zr(1,1)Zr6Sn6 cuboctahedra; faces with two equivalent Zr(2)Zr6Sn6 cuboctahedra; faces with six Zr(1,1)Zr6Sn6 cuboctahedra; faces with six equivalent Sn(1)Zr6Sn6 cuboctahedra; and faces with six Sn(2,2)Zr6Sn6 cuboctahedra. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to six Zr(1,1) and six Sn(2,2) atoms to form distorted SnZr6Sn6 cuboctahedra that share corners with six equivalent Sn(1)Zr6Sn6 cuboctahedra; corners with twelve Zr(1,1)Zr6Sn6 cuboctahedra; edges with six Zr(1,1)Zr6Sn6 cuboctahedra; edges with twelve Sn(2,2)Zr6Sn6 cuboctahedra; faces with two equivalent Sn(1)Zr6Sn6 cuboctahedra; faces with six Zr(1,1)Zr6Sn6 cuboctahedra; faces with six equivalent Zr(2)Zr6Sn6 cuboctahedra; and faces with six Sn(2,2)Zr6Sn6 cuboctahedra. In the second Sn site, Sn(2) is bonded to two equivalent Zr(2); four equivalent Zr(1); two equivalent Sn(1); and four Sn(2,2) atoms to form distorted SnZr6Sn6 cuboctahedra that share corners with four equivalent Zr(2)Zr6Sn6 cuboctahedra; corners with fourteen Sn(2,2)Zr6Sn6 cuboctahedra; edges with two equivalent Zr(2)Zr6Sn6 cuboctahedra; edges with four equivalent Sn(1)Zr6Sn6 cuboctahedra; edges with four Sn(2,2)Zr6Sn6 cuboctahedra; edges with eight equivalent Zr(1)Zr6Sn6 cuboctahedra; faces with two equivalent Zr(2)Zr6Sn6 cuboctahedra; faces with two equivalent Sn(1)Zr6Sn6 cuboctahedra; faces with six Sn(2,2)Zr6Sn6 cuboctahedra; and faces with ten Zr(1,1)Zr6Sn6 cuboctahedra. In the third Sn site, Sn(2) is bonded to two equivalent Zr(2); four Zr(1,1); two equivalent Sn(1); and four equivalent Sn(2) atoms to form distorted SnZr6Sn6 cuboctahedra that share corners with four equivalent Zr(2)Zr6Sn6 cuboctahedra; corners with fourteen Sn(2,2)Zr6Sn6 cuboctahedra; edges with two equivalent Zr(2)Zr6Sn6 cuboctahedra; edges with four equivalent Sn(1)Zr6Sn6 cuboctahedra; edges with four equivalent Sn(2)Zr6Sn6 cuboctahedra; edges with eight Zr(1,1)Zr6Sn6 cuboctahedra; faces with two equivalent Zr(2)Zr6Sn6 cuboctahedra; faces with two equivalent Sn(1)Zr6Sn6 cuboctahedra; faces with six Sn(2,2)Zr6Sn6 cuboctahedra; and faces with ten Zr(1,1)Zr6Sn6 cuboctahedra. is represented by the CIF file [CIF]
data_ZrSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.409
_cell_length_b   6.409
_cell_length_c   5.246
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   186.586
_cell_formula_units_Z   4
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  0.999  0.500  0.000  1.0
  Zr  Zr1  1  0.500  0.500  0.000  1.0
  Zr  Zr2  1  0.500  0.001  0.000  1.0
  Zr  Zr3  1  0.333  0.667  0.500  1.0
  Sn  Sn4  1  0.000  0.000  0.000  1.0
  Sn  Sn5  1  0.338  0.169  0.500  1.0
  Sn  Sn6  1  0.831  0.169  0.500  1.0
  Sn  Sn7  1  0.831  0.662  0.500  1.0
[/CIF]
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The structure described by ZrSn crystallizes in the hexagonal P-6m2 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to two equivalent Zr(2); four equivalent Zr(1); two equivalent Sn(1); and four Sn(2,2) atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with four equivalent Sn(1)Zr6Sn6 cuboctahedra; corners with fourteen Zr(1,1)Zr6Sn6 cuboctahedra; edges with two equivalent Sn(1)Zr6Sn6 cuboctahedra; edges with four equivalent Zr(1)Zr6Sn6 cuboctahedra; edges with four equivalent Zr(2)Zr6Sn6 cuboctahedra; edges with eight Sn(2,2)Zr6Sn6 cuboctahedra; faces with two equivalent Zr(2)Zr6Sn6 cuboctahedra; faces with two equivalent Sn(1)Zr6Sn6 cuboctahedra; faces with six Zr(1,1)Zr6Sn6 cuboctahedra; and faces with ten Sn(2,2)Zr6Sn6 cuboctahedra. In the second Zr site, Zr(1) is bonded to two equivalent Zr(2); four Zr(1,1); two equivalent Sn(1); and four Sn(2,2) atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with four equivalent Sn(1)Zr6Sn6 cuboctahedra; corners with fourteen Zr(1,1)Zr6Sn6 cuboctahedra; edges with two equivalent Sn(1)Zr6Sn6 cuboctahedra; edges with four Zr(1,1)Zr6Sn6 cuboctahedra; edges with four equivalent Zr(2)Zr6Sn6 cuboctahedra; edges with eight Sn(2,2)Zr6Sn6 cuboctahedra; faces with two equivalent Zr(2)Zr6Sn6 cuboctahedra; faces with two equivalent Sn(1)Zr6Sn6 cuboctahedra; faces with six Zr(1,1)Zr6Sn6 cuboctahedra; and faces with ten Sn(2,2)Zr6Sn6 cuboctahedra. In the third Zr site, Zr(2) is bonded to six Zr(1,1) and six Sn(2,2) atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with six equivalent Zr(2)Zr6Sn6 cuboctahedra; corners with twelve Sn(2,2)Zr6Sn6 cuboctahedra; edges with six Sn(2,2)Zr6Sn6 cuboctahedra; edges with twelve Zr(1,1)Zr6Sn6 cuboctahedra; faces with two equivalent Zr(2)Zr6Sn6 cuboctahedra; faces with six Zr(1,1)Zr6Sn6 cuboctahedra; faces with six equivalent Sn(1)Zr6Sn6 cuboctahedra; and faces with six Sn(2,2)Zr6Sn6 cuboctahedra. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to six Zr(1,1) and six Sn(2,2) atoms to form distorted SnZr6Sn6 cuboctahedra that share corners with six equivalent Sn(1)Zr6Sn6 cuboctahedra; corners with twelve Zr(1,1)Zr6Sn6 cuboctahedra; edges with six Zr(1,1)Zr6Sn6 cuboctahedra; edges with twelve Sn(2,2)Zr6Sn6 cuboctahedra; faces with two equivalent Sn(1)Zr6Sn6 cuboctahedra; faces with six Zr(1,1)Zr6Sn6 cuboctahedra; faces with six equivalent Zr(2)Zr6Sn6 cuboctahedra; and faces with six Sn(2,2)Zr6Sn6 cuboctahedra. In the second Sn site, Sn(2) is bonded to two equivalent Zr(2); four equivalent Zr(1); two equivalent Sn(1); and four Sn(2,2) atoms to form distorted SnZr6Sn6 cuboctahedra that share corners with four equivalent Zr(2)Zr6Sn6 cuboctahedra; corners with fourteen Sn(2,2)Zr6Sn6 cuboctahedra; edges with two equivalent Zr(2)Zr6Sn6 cuboctahedra; edges with four equivalent Sn(1)Zr6Sn6 cuboctahedra; edges with four Sn(2,2)Zr6Sn6 cuboctahedra; edges with eight equivalent Zr(1)Zr6Sn6 cuboctahedra; faces with two equivalent Zr(2)Zr6Sn6 cuboctahedra; faces with two equivalent Sn(1)Zr6Sn6 cuboctahedra; faces with six Sn(2,2)Zr6Sn6 cuboctahedra; and faces with ten Zr(1,1)Zr6Sn6 cuboctahedra. In the third Sn site, Sn(2) is bonded to two equivalent Zr(2); four Zr(1,1); two equivalent Sn(1); and four equivalent Sn(2) atoms to form distorted SnZr6Sn6 cuboctahedra that share corners with four equivalent Zr(2)Zr6Sn6 cuboctahedra; corners with fourteen Sn(2,2)Zr6Sn6 cuboctahedra; edges with two equivalent Zr(2)Zr6Sn6 cuboctahedra; edges with four equivalent Sn(1)Zr6Sn6 cuboctahedra; edges with four equivalent Sn(2)Zr6Sn6 cuboctahedra; edges with eight Zr(1,1)Zr6Sn6 cuboctahedra; faces with two equivalent Zr(2)Zr6Sn6 cuboctahedra; faces with two equivalent Sn(1)Zr6Sn6 cuboctahedra; faces with six Sn(2,2)Zr6Sn6 cuboctahedra; and faces with ten Zr(1,1)Zr6Sn6 cuboctahedra. is represented by the CIF file [CIF]
data_ZrSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.409
_cell_length_b   6.409
_cell_length_c   5.246
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   186.586
_cell_formula_units_Z   4
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  0.999  0.500  0.000  1.0
  Zr  Zr1  1  0.500  0.500  0.000  1.0
  Zr  Zr2  1  0.500  0.001  0.000  1.0
  Zr  Zr3  1  0.333  0.667  0.500  1.0
  Sn  Sn4  1  0.000  0.000  0.000  1.0
  Sn  Sn5  1  0.338  0.169  0.500  1.0
  Sn  Sn6  1  0.831  0.169  0.500  1.0
  Sn  Sn7  1  0.831  0.662  0.500  1.0
[/CIF]
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