The material described by CeNi5Sn crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 20-coordinate geometry to three equivalent Ni(3), three equivalent Ni(4), twelve equivalent Ni(1), and two equivalent Sn(1) atoms. In the second Ce site, Ce(2) is bonded in a 18-coordinate geometry to six equivalent Ni(1), six equivalent Ni(2), and six equivalent Sn(1) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one Ce(2), two equivalent Ce(1), one Ni(2), one Ni(3), one Ni(4), four equivalent Ni(1), and two equivalent Sn(1) atoms to form a mixture of face, corner, and edge-sharing NiCe3Ni7Sn2 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 10-coordinate geometry to three equivalent Ce(2), three equivalent Ni(1), and four equivalent Sn(1) atoms. In the third Ni site, Ni(3) is bonded in a 12-coordinate geometry to three equivalent Ce(1), three equivalent Ni(4), and six equivalent Ni(1) atoms. In the fourth Ni site, Ni(4) is bonded in a 12-coordinate geometry to three equivalent Ce(1), three equivalent Ni(3), and six equivalent Ni(1) atoms. Sn(1) is bonded in a 14-coordinate geometry to one Ce(1), three equivalent Ce(2), four equivalent Ni(2), and six equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_CeNi5Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.881
_cell_length_b   4.881
_cell_length_c   19.670
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   405.805
_cell_formula_units_Z   4
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
  Ce  Ce0  1  0.667  0.333  0.750  1.0
  Ce  Ce1  1  0.000  0.000  0.000  1.0
  Ce  Ce2  1  0.333  0.667  0.250  1.0
  Ce  Ce3  1  0.000  0.000  0.500  1.0
  Ni  Ni4  1  0.834  0.668  0.146  1.0
  Ni  Ni5  1  0.834  0.166  0.354  1.0
  Ni  Ni6  1  0.332  0.166  0.354  1.0
  Ni  Ni7  1  0.333  0.667  0.542  1.0
  Ni  Ni8  1  0.166  0.834  0.646  1.0
  Ni  Ni9  1  0.166  0.332  0.646  1.0
  Ni  Ni10  1  0.834  0.668  0.354  1.0
  Ni  Ni11  1  0.834  0.166  0.146  1.0
  Ni  Ni12  1  0.668  0.834  0.646  1.0
  Ni  Ni13  1  0.166  0.834  0.854  1.0
  Ni  Ni14  1  0.667  0.333  0.458  1.0
  Ni  Ni15  1  0.668  0.834  0.854  1.0
  Ni  Ni16  1  0.166  0.332  0.854  1.0
  Ni  Ni17  1  0.332  0.166  0.146  1.0
  Ni  Ni18  1  0.667  0.333  0.042  1.0
  Ni  Ni19  1  0.333  0.667  0.958  1.0
  Ni  Ni20  1  0.667  0.333  0.250  1.0
  Ni  Ni21  1  0.000  0.000  0.750  1.0
  Ni  Ni22  1  0.333  0.667  0.750  1.0
  Ni  Ni23  1  0.000  0.000  0.250  1.0
  Sn  Sn24  1  0.667  0.333  0.588  1.0
  Sn  Sn25  1  0.333  0.667  0.088  1.0
  Sn  Sn26  1  0.333  0.667  0.412  1.0
  Sn  Sn27  1  0.667  0.333  0.912  1.0
[/CIF]
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The material described by CeNi5Sn crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Ce sites. In the first Ce site, Ce(1) is bonded in a 20-coordinate geometry to three equivalent Ni(3), three equivalent Ni(4), twelve equivalent Ni(1), and two equivalent Sn(1) atoms. In the second Ce site, Ce(2) is bonded in a 18-coordinate geometry to six equivalent Ni(1), six equivalent Ni(2), and six equivalent Sn(1) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one Ce(2), two equivalent Ce(1), one Ni(2), one Ni(3), one Ni(4), four equivalent Ni(1), and two equivalent Sn(1) atoms to form a mixture of face, corner, and edge-sharing NiCe3Ni7Sn2 cuboctahedra. In the second Ni site, Ni(2) is bonded in a 10-coordinate geometry to three equivalent Ce(2), three equivalent Ni(1), and four equivalent Sn(1) atoms. In the third Ni site, Ni(3) is bonded in a 12-coordinate geometry to three equivalent Ce(1), three equivalent Ni(4), and six equivalent Ni(1) atoms. In the fourth Ni site, Ni(4) is bonded in a 12-coordinate geometry to three equivalent Ce(1), three equivalent Ni(3), and six equivalent Ni(1) atoms. Sn(1) is bonded in a 14-coordinate geometry to one Ce(1), three equivalent Ce(2), four equivalent Ni(2), and six equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_CeNi5Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.881
_cell_length_b   4.881
_cell_length_c   19.670
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   405.805
_cell_formula_units_Z   4
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
  Ce  Ce0  1  0.667  0.333  0.750  1.0
  Ce  Ce1  1  0.000  0.000  0.000  1.0
  Ce  Ce2  1  0.333  0.667  0.250  1.0
  Ce  Ce3  1  0.000  0.000  0.500  1.0
  Ni  Ni4  1  0.834  0.668  0.146  1.0
  Ni  Ni5  1  0.834  0.166  0.354  1.0
  Ni  Ni6  1  0.332  0.166  0.354  1.0
  Ni  Ni7  1  0.333  0.667  0.542  1.0
  Ni  Ni8  1  0.166  0.834  0.646  1.0
  Ni  Ni9  1  0.166  0.332  0.646  1.0
  Ni  Ni10  1  0.834  0.668  0.354  1.0
  Ni  Ni11  1  0.834  0.166  0.146  1.0
  Ni  Ni12  1  0.668  0.834  0.646  1.0
  Ni  Ni13  1  0.166  0.834  0.854  1.0
  Ni  Ni14  1  0.667  0.333  0.458  1.0
  Ni  Ni15  1  0.668  0.834  0.854  1.0
  Ni  Ni16  1  0.166  0.332  0.854  1.0
  Ni  Ni17  1  0.332  0.166  0.146  1.0
  Ni  Ni18  1  0.667  0.333  0.042  1.0
  Ni  Ni19  1  0.333  0.667  0.958  1.0
  Ni  Ni20  1  0.667  0.333  0.250  1.0
  Ni  Ni21  1  0.000  0.000  0.750  1.0
  Ni  Ni22  1  0.333  0.667  0.750  1.0
  Ni  Ni23  1  0.000  0.000  0.250  1.0
  Sn  Sn24  1  0.667  0.333  0.588  1.0
  Sn  Sn25  1  0.333  0.667  0.088  1.0
  Sn  Sn26  1  0.333  0.667  0.412  1.0
  Sn  Sn27  1  0.667  0.333  0.912  1.0
[/CIF]
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