The material 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 6-coordinate geometry to one Sn(3), two equivalent Sn(1), and three equivalent Sn(2) atoms. In the second Zr site, Zr(2) is bonded in a 5-coordinate geometry to one Zr(3), two equivalent Sn(2), and three equivalent Sn(1) atoms. In the third Zr site, Zr(3) is bonded in a 12-coordinate geometry to two equivalent Zr(2), two equivalent Sn(3), four equivalent Sn(1), and four equivalent Sn(2) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 7-coordinate geometry to two equivalent Zr(1), two equivalent Zr(3), three equivalent Zr(2), and two equivalent Sn(3) atoms. In the second Sn site, Sn(2) is bonded in a 7-coordinate geometry to two equivalent Zr(2), two equivalent Zr(3), three equivalent Zr(1), and two equivalent Sn(3) atoms. In the third Sn site, Sn(3) is bonded in a 12-coordinate geometry to two equivalent Zr(1), two equivalent Zr(3), four equivalent Sn(1), and four equivalent Sn(2) atoms. is represented by the CIF file [CIF]
data_ZrSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.272
_cell_length_b   8.272
_cell_length_c   5.457
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   141.006
_symmetry_Int_Tables_number   1
_cell_volume   234.958
_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  0.060  0.445  0.000  1.0
  Zr  Zr1  1  0.990  0.601  0.500  1.0
  Zr  Zr2  1  0.872  0.872  0.500  1.0
  Zr  Zr3  1  0.445  0.060  0.000  1.0
  Zr  Zr4  1  0.601  0.990  0.500  1.0
  Sn  Sn5  1  0.212  0.433  0.500  1.0
  Sn  Sn6  1  0.856  0.639  0.000  1.0
  Sn  Sn7  1  0.639  0.856  0.000  1.0
  Sn  Sn8  1  0.226  0.226  0.000  1.0
  Sn  Sn9  1  0.433  0.212  0.500  1.0
[/CIF]
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The material 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 6-coordinate geometry to one Sn(3), two equivalent Sn(1), and three equivalent Sn(2) atoms. In the second Zr site, Zr(2) is bonded in a 5-coordinate geometry to one Zr(3), two equivalent Sn(2), and three equivalent Sn(1) atoms. In the third Zr site, Zr(3) is bonded in a 12-coordinate geometry to two equivalent Zr(2), two equivalent Sn(3), four equivalent Sn(1), and four equivalent Sn(2) atoms. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 7-coordinate geometry to two equivalent Zr(1), two equivalent Zr(3), three equivalent Zr(2), and two equivalent Sn(3) atoms. In the second Sn site, Sn(2) is bonded in a 7-coordinate geometry to two equivalent Zr(2), two equivalent Zr(3), three equivalent Zr(1), and two equivalent Sn(3) atoms. In the third Sn site, Sn(3) is bonded in a 12-coordinate geometry to two equivalent Zr(1), two equivalent Zr(3), four equivalent Sn(1), and four equivalent Sn(2) atoms. is represented by the CIF file [CIF]
data_ZrSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.272
_cell_length_b   8.272
_cell_length_c   5.457
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   141.006
_symmetry_Int_Tables_number   1
_cell_volume   234.958
_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  0.060  0.445  0.000  1.0
  Zr  Zr1  1  0.990  0.601  0.500  1.0
  Zr  Zr2  1  0.872  0.872  0.500  1.0
  Zr  Zr3  1  0.445  0.060  0.000  1.0
  Zr  Zr4  1  0.601  0.990  0.500  1.0
  Sn  Sn5  1  0.212  0.433  0.500  1.0
  Sn  Sn6  1  0.856  0.639  0.000  1.0
  Sn  Sn7  1  0.639  0.856  0.000  1.0
  Sn  Sn8  1  0.226  0.226  0.000  1.0
  Sn  Sn9  1  0.433  0.212  0.500  1.0
[/CIF]
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