The structure described by ZrSn crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 12-coordinate geometry to one Zr(1), two equivalent Zr(2), two equivalent Zr(3), two equivalent Sn(2), two equivalent Sn(3), and three equivalent Sn(1) atoms. In the second Zr site, Zr(2) is bonded in a 12-coordinate geometry to four equivalent Zr(1), four equivalent Zr(3), two equivalent Sn(2), and two equivalent Sn(3) atoms. In the third Zr site, Zr(3) is bonded in a 7-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), two equivalent Sn(1), two equivalent Sn(3), and three equivalent Sn(2) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 10-coordinate geometry to two equivalent Zr(3), three equivalent Zr(1), one Sn(3), two equivalent Sn(1), and two equivalent Sn(2) atoms. In the second Sn site, Sn(2) is bonded in a 6-coordinate geometry to one Zr(2), two equivalent Zr(1), three equivalent Zr(3), and two equivalent Sn(1) atoms. In the third Sn site, Sn(3) is bonded to two equivalent Zr(2), four equivalent Zr(1), four equivalent Zr(3), and two equivalent Sn(1) atoms to form a mixture of distorted face and edge-sharing SnZr10Sn2 cuboctahedra. is represented by the CIF file [CIF]
data_ZrSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.145
_cell_length_b   8.145
_cell_length_c   5.464
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   139.875
_symmetry_Int_Tables_number   1
_cell_volume   233.616
_cell_formula_units_Z   5
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  0.017  0.213  0.000  1.0
  Zr  Zr1  1  0.249  0.249  0.500  1.0
  Zr  Zr2  1  0.844  0.640  0.500  1.0
  Zr  Zr3  1  0.640  0.844  0.500  1.0
  Zr  Zr4  1  0.213  0.017  0.000  1.0
  Sn  Sn5  1  0.858  0.458  0.000  1.0
  Sn  Sn6  1  0.033  0.423  0.500  1.0
  Sn  Sn7  1  0.599  0.599  0.000  1.0
  Sn  Sn8  1  0.458  0.858  0.000  1.0
  Sn  Sn9  1  0.423  0.033  0.500  1.0
[/CIF]
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The structure described by ZrSn crystallizes in the orthorhombic Amm2 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 12-coordinate geometry to one Zr(1), two equivalent Zr(2), two equivalent Zr(3), two equivalent Sn(2), two equivalent Sn(3), and three equivalent Sn(1) atoms. In the second Zr site, Zr(2) is bonded in a 12-coordinate geometry to four equivalent Zr(1), four equivalent Zr(3), two equivalent Sn(2), and two equivalent Sn(3) atoms. In the third Zr site, Zr(3) is bonded in a 7-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), two equivalent Sn(1), two equivalent Sn(3), and three equivalent Sn(2) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 10-coordinate geometry to two equivalent Zr(3), three equivalent Zr(1), one Sn(3), two equivalent Sn(1), and two equivalent Sn(2) atoms. In the second Sn site, Sn(2) is bonded in a 6-coordinate geometry to one Zr(2), two equivalent Zr(1), three equivalent Zr(3), and two equivalent Sn(1) atoms. In the third Sn site, Sn(3) is bonded to two equivalent Zr(2), four equivalent Zr(1), four equivalent Zr(3), and two equivalent Sn(1) atoms to form a mixture of distorted face and edge-sharing SnZr10Sn2 cuboctahedra. is represented by the CIF file [CIF]
data_ZrSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.145
_cell_length_b   8.145
_cell_length_c   5.464
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   139.875
_symmetry_Int_Tables_number   1
_cell_volume   233.616
_cell_formula_units_Z   5
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  0.017  0.213  0.000  1.0
  Zr  Zr1  1  0.249  0.249  0.500  1.0
  Zr  Zr2  1  0.844  0.640  0.500  1.0
  Zr  Zr3  1  0.640  0.844  0.500  1.0
  Zr  Zr4  1  0.213  0.017  0.000  1.0
  Sn  Sn5  1  0.858  0.458  0.000  1.0
  Sn  Sn6  1  0.033  0.423  0.500  1.0
  Sn  Sn7  1  0.599  0.599  0.000  1.0
  Sn  Sn8  1  0.458  0.858  0.000  1.0
  Sn  Sn9  1  0.423  0.033  0.500  1.0
[/CIF]
.