The structure described by Hf5NiSn3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to two equivalent Ni(1) and five equivalent Sn(1) atoms to form a mixture of distorted edge, corner, and face-sharing HfNi2Sn5 pentagonal bipyramids. In the second Hf site, Hf(2) is bonded in a 6-coordinate geometry to six equivalent Sn(1) atoms. Ni(1) is bonded to six equivalent Hf(1) atoms to form face-sharing NiHf6 octahedra. Sn(1) is bonded in a 9-coordinate geometry to four equivalent Hf(2) and five equivalent Hf(1) atoms. is represented by the CIF file [CIF]
data_Hf5NiSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.854
_cell_length_b   8.584
_cell_length_c   8.584
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   373.521
_cell_formula_units_Z   2
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
  Hf  Hf0  1  0.750  0.747  0.747  1.0
  Hf  Hf1  1  0.250  0.253  0.253  1.0
  Hf  Hf2  1  0.750  0.000  0.253  1.0
  Hf  Hf3  1  0.250  0.000  0.747  1.0
  Hf  Hf4  1  0.750  0.253  0.000  1.0
  Hf  Hf5  1  0.250  0.747  0.000  1.0
  Hf  Hf6  1  0.000  0.667  0.333  1.0
  Hf  Hf7  1  0.000  0.333  0.667  1.0
  Hf  Hf8  1  0.500  0.333  0.667  1.0
  Hf  Hf9  1  0.500  0.667  0.333  1.0
  Ni  Ni10  1  0.000  0.000  0.000  1.0
  Ni  Ni11  1  0.500  0.000  0.000  1.0
  Sn  Sn12  1  0.750  0.393  0.393  1.0
  Sn  Sn13  1  0.250  0.607  0.607  1.0
  Sn  Sn14  1  0.750  0.000  0.607  1.0
  Sn  Sn15  1  0.250  0.000  0.393  1.0
  Sn  Sn16  1  0.750  0.607  0.000  1.0
  Sn  Sn17  1  0.250  0.393  0.000  1.0
[/CIF]
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The structure described by Hf5NiSn3 crystallizes in the hexagonal P6_3/mcm space group. There are two inequivalent Hf sites. In the first Hf site, Hf(1) is bonded to two equivalent Ni(1) and five equivalent Sn(1) atoms to form a mixture of distorted edge, corner, and face-sharing HfNi2Sn5 pentagonal bipyramids. In the second Hf site, Hf(2) is bonded in a 6-coordinate geometry to six equivalent Sn(1) atoms. Ni(1) is bonded to six equivalent Hf(1) atoms to form face-sharing NiHf6 octahedra. Sn(1) is bonded in a 9-coordinate geometry to four equivalent Hf(2) and five equivalent Hf(1) atoms. is represented by the CIF file [CIF]
data_Hf5NiSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.854
_cell_length_b   8.584
_cell_length_c   8.584
_cell_angle_alpha   120.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   373.521
_cell_formula_units_Z   2
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
  Hf  Hf0  1  0.750  0.747  0.747  1.0
  Hf  Hf1  1  0.250  0.253  0.253  1.0
  Hf  Hf2  1  0.750  0.000  0.253  1.0
  Hf  Hf3  1  0.250  0.000  0.747  1.0
  Hf  Hf4  1  0.750  0.253  0.000  1.0
  Hf  Hf5  1  0.250  0.747  0.000  1.0
  Hf  Hf6  1  0.000  0.667  0.333  1.0
  Hf  Hf7  1  0.000  0.333  0.667  1.0
  Hf  Hf8  1  0.500  0.333  0.667  1.0
  Hf  Hf9  1  0.500  0.667  0.333  1.0
  Ni  Ni10  1  0.000  0.000  0.000  1.0
  Ni  Ni11  1  0.500  0.000  0.000  1.0
  Sn  Sn12  1  0.750  0.393  0.393  1.0
  Sn  Sn13  1  0.250  0.607  0.607  1.0
  Sn  Sn14  1  0.750  0.000  0.607  1.0
  Sn  Sn15  1  0.250  0.000  0.393  1.0
  Sn  Sn16  1  0.750  0.607  0.000  1.0
  Sn  Sn17  1  0.250  0.393  0.000  1.0
[/CIF]
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