The crystal structure described by LuFe6Sn6 crystallizes in the hexagonal P6/mmm space group. Lu(1) is bonded to twelve equivalent Fe(1), two equivalent Sn(3), and six equivalent Sn(1) atoms to form distorted LuFe12Sn8 hexagonal bipyramids that share faces with twenty-four equivalent Fe(1)Lu2Fe4Sn6 cuboctahedra and faces with six equivalent Lu(1)Fe12Sn8 hexagonal bipyramids. Fe(1) is bonded to two equivalent Lu(1), four equivalent Fe(1), two equivalent Sn(1), two equivalent Sn(2), and two equivalent Sn(3) atoms to form distorted FeLu2Fe4Sn6 cuboctahedra that share corners with fourteen equivalent Fe(1)Lu2Fe4Sn6 cuboctahedra, edges with seven equivalent Fe(1)Lu2Fe4Sn6 cuboctahedra, faces with nine equivalent Fe(1)Lu2Fe4Sn6 cuboctahedra, and faces with four equivalent Lu(1)Fe12Sn8 hexagonal bipyramids. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 9-coordinate geometry to three equivalent Lu(1) and six equivalent Fe(1) atoms. In the second Sn site, Sn(2) is bonded in a 6-coordinate geometry to six equivalent Fe(1) atoms. In the third Sn site, Sn(3) is bonded in a 8-coordinate geometry to one Lu(1), six equivalent Fe(1), and one Sn(3) atom. is represented by the CIF file [CIF]
data_Lu(FeSn)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.412
_cell_length_b   5.412
_cell_length_c   8.938
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   226.753
_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
  Lu  Lu0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.755  1.0
  Fe  Fe2  1  0.500  0.000  0.755  1.0
  Fe  Fe3  1  0.000  0.500  0.755  1.0
  Fe  Fe4  1  0.500  0.500  0.245  1.0
  Fe  Fe5  1  0.500  0.000  0.245  1.0
  Fe  Fe6  1  0.000  0.500  0.245  1.0
  Sn  Sn7  1  0.667  0.333  0.000  1.0
  Sn  Sn8  1  0.333  0.667  0.000  1.0
  Sn  Sn9  1  0.667  0.333  0.500  1.0
  Sn  Sn10  1  0.333  0.667  0.500  1.0
  Sn  Sn11  1  0.000  0.000  0.664  1.0
  Sn  Sn12  1  0.000  0.000  0.336  1.0
[/CIF]
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The crystal structure described by LuFe6Sn6 crystallizes in the hexagonal P6/mmm space group. Lu(1) is bonded to twelve equivalent Fe(1), two equivalent Sn(3), and six equivalent Sn(1) atoms to form distorted LuFe12Sn8 hexagonal bipyramids that share faces with twenty-four equivalent Fe(1)Lu2Fe4Sn6 cuboctahedra and faces with six equivalent Lu(1)Fe12Sn8 hexagonal bipyramids. Fe(1) is bonded to two equivalent Lu(1), four equivalent Fe(1), two equivalent Sn(1), two equivalent Sn(2), and two equivalent Sn(3) atoms to form distorted FeLu2Fe4Sn6 cuboctahedra that share corners with fourteen equivalent Fe(1)Lu2Fe4Sn6 cuboctahedra, edges with seven equivalent Fe(1)Lu2Fe4Sn6 cuboctahedra, faces with nine equivalent Fe(1)Lu2Fe4Sn6 cuboctahedra, and faces with four equivalent Lu(1)Fe12Sn8 hexagonal bipyramids. There are three inequivalent Sn sites. In the first Sn site, Sn(1) is bonded in a 9-coordinate geometry to three equivalent Lu(1) and six equivalent Fe(1) atoms. In the second Sn site, Sn(2) is bonded in a 6-coordinate geometry to six equivalent Fe(1) atoms. In the third Sn site, Sn(3) is bonded in a 8-coordinate geometry to one Lu(1), six equivalent Fe(1), and one Sn(3) atom. is represented by the CIF file [CIF]
data_Lu(FeSn)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.412
_cell_length_b   5.412
_cell_length_c   8.938
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   226.753
_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
  Lu  Lu0  1  0.000  0.000  0.000  1.0
  Fe  Fe1  1  0.500  0.500  0.755  1.0
  Fe  Fe2  1  0.500  0.000  0.755  1.0
  Fe  Fe3  1  0.000  0.500  0.755  1.0
  Fe  Fe4  1  0.500  0.500  0.245  1.0
  Fe  Fe5  1  0.500  0.000  0.245  1.0
  Fe  Fe6  1  0.000  0.500  0.245  1.0
  Sn  Sn7  1  0.667  0.333  0.000  1.0
  Sn  Sn8  1  0.333  0.667  0.000  1.0
  Sn  Sn9  1  0.667  0.333  0.500  1.0
  Sn  Sn10  1  0.333  0.667  0.500  1.0
  Sn  Sn11  1  0.000  0.000  0.664  1.0
  Sn  Sn12  1  0.000  0.000  0.336  1.0
[/CIF]
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