The material described by Zr3Sn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted square co-planar geometry to eight equivalent Zr(2) and four equivalent Sn(1) atoms. In the second Zr site, Zr(2) 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 twelve equivalent Zr(2)Zr8Sn4 cuboctahedra, edges with eight equivalent Zr(2)Zr8Sn4 cuboctahedra, edges with eight equivalent Sn(1)Zr12 cuboctahedra, faces with four equivalent Sn(1)Zr12 cuboctahedra, and faces with ten equivalent Zr(2)Zr8Sn4 cuboctahedra. Sn(1) is bonded to four equivalent Zr(1) and eight equivalent Zr(2) atoms to form SnZr12 cuboctahedra that share corners with four equivalent Sn(1)Zr12 cuboctahedra, edges with eight equivalent Sn(1)Zr12 cuboctahedra, edges with sixteen equivalent Zr(2)Zr8Sn4 cuboctahedra, faces with four equivalent Sn(1)Zr12 cuboctahedra, and faces with eight equivalent Zr(2)Zr8Sn4 cuboctahedra. is represented by the CIF file [CIF]
data_Zr3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.677
_cell_length_b   5.677
_cell_length_c   5.677
_cell_angle_alpha   134.907
_cell_angle_beta   134.907
_cell_angle_gamma   65.675
_symmetry_Int_Tables_number   1
_cell_volume   90.391
_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  0.500  0.500  0.000  1.0
  Zr  Zr1  1  0.250  0.750  0.500  1.0
  Zr  Zr2  1  0.750  0.250  0.500  1.0
  Sn  Sn3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Zr3Sn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted square co-planar geometry to eight equivalent Zr(2) and four equivalent Sn(1) atoms. In the second Zr site, Zr(2) 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 twelve equivalent Zr(2)Zr8Sn4 cuboctahedra, edges with eight equivalent Zr(2)Zr8Sn4 cuboctahedra, edges with eight equivalent Sn(1)Zr12 cuboctahedra, faces with four equivalent Sn(1)Zr12 cuboctahedra, and faces with ten equivalent Zr(2)Zr8Sn4 cuboctahedra. Sn(1) is bonded to four equivalent Zr(1) and eight equivalent Zr(2) atoms to form SnZr12 cuboctahedra that share corners with four equivalent Sn(1)Zr12 cuboctahedra, edges with eight equivalent Sn(1)Zr12 cuboctahedra, edges with sixteen equivalent Zr(2)Zr8Sn4 cuboctahedra, faces with four equivalent Sn(1)Zr12 cuboctahedra, and faces with eight equivalent Zr(2)Zr8Sn4 cuboctahedra. is represented by the CIF file [CIF]
data_Zr3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.677
_cell_length_b   5.677
_cell_length_c   5.677
_cell_angle_alpha   134.907
_cell_angle_beta   134.907
_cell_angle_gamma   65.675
_symmetry_Int_Tables_number   1
_cell_volume   90.391
_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  0.500  0.500  0.000  1.0
  Zr  Zr1  1  0.250  0.750  0.500  1.0
  Zr  Zr2  1  0.750  0.250  0.500  1.0
  Sn  Sn3  1  0.000  0.000  0.000  1.0
[/CIF]
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