The compound described by ZrSn crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 5-coordinate geometry to one Sn(2), one Sn(3), and three equivalent Sn(1) atoms. In the second Zr site, Zr(2) is bonded in a 3-coordinate geometry to one Sn(2), one Sn(3), and three equivalent Sn(1) 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), and three equivalent Zr(2) atoms. In the second Sn site, Sn(2) is bonded in a 3-coordinate geometry to one Zr(1), one Zr(2), and one Zr(3) atom. In the third Sn site, Sn(3) is bonded in a 5-coordinate geometry to one Zr(1), one Zr(2), and three equivalent Zr(3) atoms. is represented by the CIF file [CIF]
data_ZrSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.493
_cell_length_b   6.131
_cell_length_c   8.495
_cell_angle_alpha   83.435
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   284.260
_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  0.250  0.448  0.591  1.0
  Zr  Zr1  1  0.250  0.943  0.615  1.0
  Zr  Zr2  1  0.750  0.552  0.409  1.0
  Zr  Zr3  1  0.750  0.057  0.385  1.0
  Zr  Zr4  1  0.250  0.303  0.235  1.0
  Zr  Zr5  1  0.750  0.697  0.765  1.0
  Sn  Sn6  1  0.250  0.789  0.300  1.0
  Sn  Sn7  1  0.750  0.861  0.083  1.0
  Sn  Sn8  1  0.750  0.358  0.078  1.0
  Sn  Sn9  1  0.250  0.642  0.922  1.0
  Sn  Sn10  1  0.250  0.139  0.917  1.0
  Sn  Sn11  1  0.750  0.211  0.700  1.0
[/CIF]
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The compound described by ZrSn crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 5-coordinate geometry to one Sn(2), one Sn(3), and three equivalent Sn(1) atoms. In the second Zr site, Zr(2) is bonded in a 3-coordinate geometry to one Sn(2), one Sn(3), and three equivalent Sn(1) 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), and three equivalent Zr(2) atoms. In the second Sn site, Sn(2) is bonded in a 3-coordinate geometry to one Zr(1), one Zr(2), and one Zr(3) atom. In the third Sn site, Sn(3) is bonded in a 5-coordinate geometry to one Zr(1), one Zr(2), and three equivalent Zr(3) atoms. is represented by the CIF file [CIF]
data_ZrSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.493
_cell_length_b   6.131
_cell_length_c   8.495
_cell_angle_alpha   83.435
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   284.260
_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  0.250  0.448  0.591  1.0
  Zr  Zr1  1  0.250  0.943  0.615  1.0
  Zr  Zr2  1  0.750  0.552  0.409  1.0
  Zr  Zr3  1  0.750  0.057  0.385  1.0
  Zr  Zr4  1  0.250  0.303  0.235  1.0
  Zr  Zr5  1  0.750  0.697  0.765  1.0
  Sn  Sn6  1  0.250  0.789  0.300  1.0
  Sn  Sn7  1  0.750  0.861  0.083  1.0
  Sn  Sn8  1  0.750  0.358  0.078  1.0
  Sn  Sn9  1  0.250  0.642  0.922  1.0
  Sn  Sn10  1  0.250  0.139  0.917  1.0
  Sn  Sn11  1  0.750  0.211  0.700  1.0
[/CIF]
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