The structure described by Fe6Sn6Zr crystallizes in the hexagonal P6/mmm space group. Zr(1) is bonded to twelve equivalent Fe(1), two equivalent Sn(1), and six equivalent Sn(2) atoms to form distorted face-sharing ZrFe12Sn8 hexagonal bipyramids. Fe(1) is bonded in a 12-coordinate geometry to two equivalent Zr(1), four equivalent Fe(1), two equivalent Sn(1), two equivalent Sn(2), and two 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 one Zr(1), six equivalent Fe(1), and one Sn(1) atom. In the second Sn site, Sn(2) is bonded in a 9-coordinate geometry to three equivalent Zr(1) and six equivalent Fe(1) atoms. In the third Sn site, Sn(3) is bonded in a 6-coordinate geometry to six equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Zr(FeSn)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.370
_cell_length_b   5.370
_cell_length_c   8.897
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   222.229
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.000  0.248  1.0
  Fe  Fe2  1  0.500  0.000  0.752  1.0
  Fe  Fe3  1  0.000  0.500  0.248  1.0
  Fe  Fe4  1  0.000  0.500  0.752  1.0
  Fe  Fe5  1  0.500  0.500  0.248  1.0
  Fe  Fe6  1  0.500  0.500  0.752  1.0
  Sn  Sn7  1  0.000  0.000  0.335  1.0
  Sn  Sn8  1  0.000  0.000  0.665  1.0
  Sn  Sn9  1  0.333  0.667  0.000  1.0
  Sn  Sn10  1  0.667  0.333  0.000  1.0
  Sn  Sn11  1  0.333  0.667  0.500  1.0
  Sn  Sn12  1  0.667  0.333  0.500  1.0
[/CIF]
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The structure described by Fe6Sn6Zr crystallizes in the hexagonal P6/mmm space group. Zr(1) is bonded to twelve equivalent Fe(1), two equivalent Sn(1), and six equivalent Sn(2) atoms to form distorted face-sharing ZrFe12Sn8 hexagonal bipyramids. Fe(1) is bonded in a 12-coordinate geometry to two equivalent Zr(1), four equivalent Fe(1), two equivalent Sn(1), two equivalent Sn(2), and two 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 one Zr(1), six equivalent Fe(1), and one Sn(1) atom. In the second Sn site, Sn(2) is bonded in a 9-coordinate geometry to three equivalent Zr(1) and six equivalent Fe(1) atoms. In the third Sn site, Sn(3) is bonded in a 6-coordinate geometry to six equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_Zr(FeSn)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.370
_cell_length_b   5.370
_cell_length_c   8.897
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   222.229
_cell_formula_units_Z   1
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  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.000  0.248  1.0
  Fe  Fe2  1  0.500  0.000  0.752  1.0
  Fe  Fe3  1  0.000  0.500  0.248  1.0
  Fe  Fe4  1  0.000  0.500  0.752  1.0
  Fe  Fe5  1  0.500  0.500  0.248  1.0
  Fe  Fe6  1  0.500  0.500  0.752  1.0
  Sn  Sn7  1  0.000  0.000  0.335  1.0
  Sn  Sn8  1  0.000  0.000  0.665  1.0
  Sn  Sn9  1  0.333  0.667  0.000  1.0
  Sn  Sn10  1  0.667  0.333  0.000  1.0
  Sn  Sn11  1  0.333  0.667  0.500  1.0
  Sn  Sn12  1  0.667  0.333  0.500  1.0
[/CIF]
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