The crystal structure described by NiSn crystallizes in the orthorhombic Pbam space group. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 11-coordinate geometry to one Ni(4), one Ni(5), two equivalent Ni(3), one Sn(4), two equivalent Sn(1), two equivalent Sn(2), and two equivalent Sn(3) atoms. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to one Ni(3), two equivalent Ni(2), two equivalent Sn(3), and four equivalent Sn(4) atoms. In the third Ni site, Ni(3) is bonded in a 10-coordinate geometry to one Ni(2), two equivalent Ni(1), one Sn(1), two equivalent Sn(2), two equivalent Sn(3), and two equivalent Sn(4) atoms. In the fourth Ni site, Ni(4) is bonded in a 8-coordinate geometry to two equivalent Ni(1), two equivalent Ni(5), two equivalent Sn(2), and four equivalent Sn(1) atoms. In the fifth Ni site, Ni(5) is bonded in a 10-coordinate geometry to two equivalent Ni(1), two equivalent Ni(4), two equivalent Sn(2), and four equivalent Sn(1) atoms. There are four inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 7-coordinate geometry to one Ni(3), two equivalent Ni(1), two equivalent Ni(4), and two equivalent Ni(5) atoms. In the second Sn site, Sn(2) is bonded in a 6-coordinate geometry to one Ni(4), one Ni(5), two equivalent Ni(1), and two equivalent Ni(3) atoms. In the third Sn site, Sn(3) is bonded in a 6-coordinate geometry to two equivalent Ni(1), two equivalent Ni(2), and two equivalent Ni(3) atoms. In the fourth Sn site, Sn(4) is bonded in a 7-coordinate geometry to one Ni(1), two equivalent Ni(3), and four equivalent Ni(2) atoms. is represented by the CIF file [CIF]
data_NiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.134
_cell_length_b   5.229
_cell_length_c   24.961
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   539.657
_cell_formula_units_Z   16
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
  Ni  Ni0  1  0.000  0.717  0.394  1.0
  Ni  Ni1  1  0.000  0.217  0.106  1.0
  Ni  Ni2  1  0.500  0.213  0.255  1.0
  Ni  Ni3  1  0.500  0.003  0.641  1.0
  Ni  Ni4  1  0.500  0.503  0.859  1.0
  Ni  Ni5  1  0.500  0.287  0.755  1.0
  Ni  Ni6  1  0.000  0.000  0.500  1.0
  Ni  Ni7  1  0.500  0.997  0.359  1.0
  Ni  Ni8  1  0.500  0.787  0.745  1.0
  Ni  Ni9  1  0.000  0.783  0.894  1.0
  Ni  Ni10  1  0.500  0.713  0.245  1.0
  Ni  Ni11  1  0.000  0.283  0.606  1.0
  Ni  Ni12  1  0.500  0.497  0.141  1.0
  Ni  Ni13  1  0.000  0.000  0.000  1.0
  Ni  Ni14  1  0.000  0.500  0.500  1.0
  Ni  Ni15  1  0.000  0.500  0.000  1.0
  Sn  Sn16  1  0.500  0.255  0.039  1.0
  Sn  Sn17  1  0.000  0.278  0.910  1.0
  Sn  Sn18  1  0.000  0.722  0.090  1.0
  Sn  Sn19  1  0.500  0.001  0.839  1.0
  Sn  Sn20  1  0.500  0.745  0.961  1.0
  Sn  Sn21  1  0.000  0.778  0.590  1.0
  Sn  Sn22  1  0.000  0.947  0.290  1.0
  Sn  Sn23  1  0.000  0.447  0.210  1.0
  Sn  Sn24  1  0.000  0.553  0.790  1.0
  Sn  Sn25  1  0.500  0.245  0.539  1.0
  Sn  Sn26  1  0.000  0.222  0.410  1.0
  Sn  Sn27  1  0.500  0.755  0.461  1.0
  Sn  Sn28  1  0.000  0.053  0.710  1.0
  Sn  Sn29  1  0.500  0.501  0.661  1.0
  Sn  Sn30  1  0.500  0.999  0.161  1.0
  Sn  Sn31  1  0.500  0.499  0.339  1.0
[/CIF]
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The crystal structure described by NiSn crystallizes in the orthorhombic Pbam space group. There are five inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 11-coordinate geometry to one Ni(4), one Ni(5), two equivalent Ni(3), one Sn(4), two equivalent Sn(1), two equivalent Sn(2), and two equivalent Sn(3) atoms. In the second Ni site, Ni(2) is bonded in a 9-coordinate geometry to one Ni(3), two equivalent Ni(2), two equivalent Sn(3), and four equivalent Sn(4) atoms. In the third Ni site, Ni(3) is bonded in a 10-coordinate geometry to one Ni(2), two equivalent Ni(1), one Sn(1), two equivalent Sn(2), two equivalent Sn(3), and two equivalent Sn(4) atoms. In the fourth Ni site, Ni(4) is bonded in a 8-coordinate geometry to two equivalent Ni(1), two equivalent Ni(5), two equivalent Sn(2), and four equivalent Sn(1) atoms. In the fifth Ni site, Ni(5) is bonded in a 10-coordinate geometry to two equivalent Ni(1), two equivalent Ni(4), two equivalent Sn(2), and four equivalent Sn(1) atoms. There are four inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 7-coordinate geometry to one Ni(3), two equivalent Ni(1), two equivalent Ni(4), and two equivalent Ni(5) atoms. In the second Sn site, Sn(2) is bonded in a 6-coordinate geometry to one Ni(4), one Ni(5), two equivalent Ni(1), and two equivalent Ni(3) atoms. In the third Sn site, Sn(3) is bonded in a 6-coordinate geometry to two equivalent Ni(1), two equivalent Ni(2), and two equivalent Ni(3) atoms. In the fourth Sn site, Sn(4) is bonded in a 7-coordinate geometry to one Ni(1), two equivalent Ni(3), and four equivalent Ni(2) atoms. is represented by the CIF file [CIF]
data_NiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.134
_cell_length_b   5.229
_cell_length_c   24.961
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   539.657
_cell_formula_units_Z   16
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
  Ni  Ni0  1  0.000  0.717  0.394  1.0
  Ni  Ni1  1  0.000  0.217  0.106  1.0
  Ni  Ni2  1  0.500  0.213  0.255  1.0
  Ni  Ni3  1  0.500  0.003  0.641  1.0
  Ni  Ni4  1  0.500  0.503  0.859  1.0
  Ni  Ni5  1  0.500  0.287  0.755  1.0
  Ni  Ni6  1  0.000  0.000  0.500  1.0
  Ni  Ni7  1  0.500  0.997  0.359  1.0
  Ni  Ni8  1  0.500  0.787  0.745  1.0
  Ni  Ni9  1  0.000  0.783  0.894  1.0
  Ni  Ni10  1  0.500  0.713  0.245  1.0
  Ni  Ni11  1  0.000  0.283  0.606  1.0
  Ni  Ni12  1  0.500  0.497  0.141  1.0
  Ni  Ni13  1  0.000  0.000  0.000  1.0
  Ni  Ni14  1  0.000  0.500  0.500  1.0
  Ni  Ni15  1  0.000  0.500  0.000  1.0
  Sn  Sn16  1  0.500  0.255  0.039  1.0
  Sn  Sn17  1  0.000  0.278  0.910  1.0
  Sn  Sn18  1  0.000  0.722  0.090  1.0
  Sn  Sn19  1  0.500  0.001  0.839  1.0
  Sn  Sn20  1  0.500  0.745  0.961  1.0
  Sn  Sn21  1  0.000  0.778  0.590  1.0
  Sn  Sn22  1  0.000  0.947  0.290  1.0
  Sn  Sn23  1  0.000  0.447  0.210  1.0
  Sn  Sn24  1  0.000  0.553  0.790  1.0
  Sn  Sn25  1  0.500  0.245  0.539  1.0
  Sn  Sn26  1  0.000  0.222  0.410  1.0
  Sn  Sn27  1  0.500  0.755  0.461  1.0
  Sn  Sn28  1  0.000  0.053  0.710  1.0
  Sn  Sn29  1  0.500  0.501  0.661  1.0
  Sn  Sn30  1  0.500  0.999  0.161  1.0
  Sn  Sn31  1  0.500  0.499  0.339  1.0
[/CIF]
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