The crystal structure described by Zr3Sn is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to four equivalent Zr(1), four equivalent Zr(2), and four equivalent Sn(1) atoms to form distorted ZrZr8Sn4 cuboctahedra that share corners with four equivalent Sn(1)Zr12 cuboctahedra, corners with ten equivalent Zr(1)Zr8Sn4 cuboctahedra, edges with six equivalent Zr(1)Zr8Sn4 cuboctahedra, edges with six equivalent Sn(1)Zr12 cuboctahedra, faces with four equivalent Sn(1)Zr12 cuboctahedra, and faces with twelve equivalent Zr(1)Zr8Sn4 cuboctahedra. In the second Zr site, Zr(2) is bonded in a distorted see-saw-like geometry to eight equivalent Zr(1) and four equivalent Sn(1) atoms. Sn(1) is bonded to four equivalent Zr(2) and eight equivalent Zr(1) atoms to form SnZr12 cuboctahedra that share corners with two equivalent Sn(1)Zr12 cuboctahedra, corners with eight equivalent Zr(1)Zr8Sn4 cuboctahedra, edges with six equivalent Sn(1)Zr12 cuboctahedra, edges with twelve equivalent Zr(1)Zr8Sn4 cuboctahedra, faces with six equivalent Sn(1)Zr12 cuboctahedra, and faces with eight equivalent Zr(1)Zr8Sn4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.141
_cell_length_b   5.712
_cell_length_c   6.114
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   179.554
_cell_formula_units_Z   2
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  0.000  0.648  0.251  1.0
  Zr  Zr1  1  0.000  0.134  0.500  1.0
  Zr  Zr2  1  0.000  0.648  0.749  1.0
  Zr  Zr3  1  0.500  0.866  0.000  1.0
  Zr  Zr4  1  0.500  0.352  0.249  1.0
  Zr  Zr5  1  0.500  0.352  0.751  1.0
  Sn  Sn6  1  0.000  0.165  0.000  1.0
  Sn  Sn7  1  0.500  0.835  0.500  1.0
[/CIF]
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The crystal structure described by Zr3Sn is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded to four equivalent Zr(1), four equivalent Zr(2), and four equivalent Sn(1) atoms to form distorted ZrZr8Sn4 cuboctahedra that share corners with four equivalent Sn(1)Zr12 cuboctahedra, corners with ten equivalent Zr(1)Zr8Sn4 cuboctahedra, edges with six equivalent Zr(1)Zr8Sn4 cuboctahedra, edges with six equivalent Sn(1)Zr12 cuboctahedra, faces with four equivalent Sn(1)Zr12 cuboctahedra, and faces with twelve equivalent Zr(1)Zr8Sn4 cuboctahedra. In the second Zr site, Zr(2) is bonded in a distorted see-saw-like geometry to eight equivalent Zr(1) and four equivalent Sn(1) atoms. Sn(1) is bonded to four equivalent Zr(2) and eight equivalent Zr(1) atoms to form SnZr12 cuboctahedra that share corners with two equivalent Sn(1)Zr12 cuboctahedra, corners with eight equivalent Zr(1)Zr8Sn4 cuboctahedra, edges with six equivalent Sn(1)Zr12 cuboctahedra, edges with twelve equivalent Zr(1)Zr8Sn4 cuboctahedra, faces with six equivalent Sn(1)Zr12 cuboctahedra, and faces with eight equivalent Zr(1)Zr8Sn4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.141
_cell_length_b   5.712
_cell_length_c   6.114
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   179.554
_cell_formula_units_Z   2
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  0.000  0.648  0.251  1.0
  Zr  Zr1  1  0.000  0.134  0.500  1.0
  Zr  Zr2  1  0.000  0.648  0.749  1.0
  Zr  Zr3  1  0.500  0.866  0.000  1.0
  Zr  Zr4  1  0.500  0.352  0.249  1.0
  Zr  Zr5  1  0.500  0.352  0.751  1.0
  Sn  Sn6  1  0.000  0.165  0.000  1.0
  Sn  Sn7  1  0.500  0.835  0.500  1.0
[/CIF]
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