The material described by ZrSn crystallizes in the orthorhombic Pmc2_1 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 5-coordinate geometry to one Zr(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 one Zr(1), two equivalent Zr(2), two equivalent Sn(3), three equivalent Sn(1), and four equivalent Sn(2) atoms. In the third Zr site, Zr(3) is bonded in a 6-coordinate geometry to one Sn(2), two equivalent Sn(1), and three equivalent Sn(3) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 8-coordinate geometry to two equivalent Zr(3), three equivalent Zr(1), three equivalent Zr(2), and two equivalent Sn(2) atoms. In the second Sn site, Sn(2) is bonded in a 11-coordinate geometry to one Zr(3), four equivalent Zr(2), two equivalent Sn(1), two equivalent Sn(2), and two equivalent Sn(3) atoms. In the third Sn site, Sn(3) is bonded in a 7-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), three equivalent Zr(3), and two equivalent Sn(2) atoms. is represented by the CIF file [CIF]
data_ZrSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.320
_cell_length_b   5.482
_cell_length_c   9.602
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   280.003
_cell_formula_units_Z   6
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  0.948  0.920  1.0
  Zr  Zr1  1  0.000  0.009  0.589  1.0
  Zr  Zr2  1  0.500  0.374  0.905  1.0
  Zr  Zr3  1  0.000  0.509  0.411  1.0
  Zr  Zr4  1  0.000  0.448  0.080  1.0
  Zr  Zr5  1  0.500  0.874  0.095  1.0
  Sn  Sn6  1  0.000  0.983  0.248  1.0
  Sn  Sn7  1  0.500  0.318  0.562  1.0
  Sn  Sn8  1  0.500  0.368  0.224  1.0
  Sn  Sn9  1  0.000  0.483  0.752  1.0
  Sn  Sn10  1  0.500  0.868  0.776  1.0
  Sn  Sn11  1  0.500  0.818  0.438  1.0
[/CIF]
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The material described by ZrSn crystallizes in the orthorhombic Pmc2_1 space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 5-coordinate geometry to one Zr(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 one Zr(1), two equivalent Zr(2), two equivalent Sn(3), three equivalent Sn(1), and four equivalent Sn(2) atoms. In the third Zr site, Zr(3) is bonded in a 6-coordinate geometry to one Sn(2), two equivalent Sn(1), and three equivalent Sn(3) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 8-coordinate geometry to two equivalent Zr(3), three equivalent Zr(1), three equivalent Zr(2), and two equivalent Sn(2) atoms. In the second Sn site, Sn(2) is bonded in a 11-coordinate geometry to one Zr(3), four equivalent Zr(2), two equivalent Sn(1), two equivalent Sn(2), and two equivalent Sn(3) atoms. In the third Sn site, Sn(3) is bonded in a 7-coordinate geometry to two equivalent Zr(1), two equivalent Zr(2), three equivalent Zr(3), and two equivalent Sn(2) atoms. is represented by the CIF file [CIF]
data_ZrSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.320
_cell_length_b   5.482
_cell_length_c   9.602
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   280.003
_cell_formula_units_Z   6
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  0.948  0.920  1.0
  Zr  Zr1  1  0.000  0.009  0.589  1.0
  Zr  Zr2  1  0.500  0.374  0.905  1.0
  Zr  Zr3  1  0.000  0.509  0.411  1.0
  Zr  Zr4  1  0.000  0.448  0.080  1.0
  Zr  Zr5  1  0.500  0.874  0.095  1.0
  Sn  Sn6  1  0.000  0.983  0.248  1.0
  Sn  Sn7  1  0.500  0.318  0.562  1.0
  Sn  Sn8  1  0.500  0.368  0.224  1.0
  Sn  Sn9  1  0.000  0.483  0.752  1.0
  Sn  Sn10  1  0.500  0.868  0.776  1.0
  Sn  Sn11  1  0.500  0.818  0.438  1.0
[/CIF]
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