The structure described by LuSeF crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to two equivalent Se(1) and six equivalent F(1,2) atoms to form LuSe2F6 hexagonal bipyramids that share corners with six equivalent Lu(2)Se6 octahedra and edges with six equivalent Lu(1)Se2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. In the second Lu site, Lu(2) is bonded to six equivalent Se(1) atoms to form LuSe6 octahedra that share corners with six equivalent Lu(1)Se2F6 hexagonal bipyramids and edges with six equivalent Lu(2)Se6 octahedra. Se(1) is bonded in a rectangular see-saw-like geometry to one Lu(1) and three equivalent Lu(2) atoms. F(1,2) is bonded in a trigonal planar geometry to three equivalent Lu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LuSeF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.023
_cell_length_b   4.023
_cell_length_c   17.545
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   245.924
_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
  Lu  Lu0  1  0.333  0.667  0.250  1.0
  Lu  Lu1  1  0.667  0.333  0.750  1.0
  Lu  Lu2  1  0.000  0.000  0.000  1.0
  Lu  Lu3  1  0.000  0.000  0.500  1.0
  Se  Se4  1  0.333  0.667  0.089  1.0
  Se  Se5  1  0.667  0.333  0.911  1.0
  Se  Se6  1  0.667  0.333  0.589  1.0
  Se  Se7  1  0.333  0.667  0.411  1.0
  F  F8  1  0.333  0.667  0.750  1.0
  F  F9  1  0.667  0.333  0.250  1.0
  F  F10  1  0.000  0.000  0.250  1.0
  F  F11  1  0.000  0.000  0.750  1.0
[/CIF]
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The structure described by LuSeF crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to two equivalent Se(1) and six equivalent F(1,2) atoms to form LuSe2F6 hexagonal bipyramids that share corners with six equivalent Lu(2)Se6 octahedra and edges with six equivalent Lu(1)Se2F6 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. In the second Lu site, Lu(2) is bonded to six equivalent Se(1) atoms to form LuSe6 octahedra that share corners with six equivalent Lu(1)Se2F6 hexagonal bipyramids and edges with six equivalent Lu(2)Se6 octahedra. Se(1) is bonded in a rectangular see-saw-like geometry to one Lu(1) and three equivalent Lu(2) atoms. F(1,2) is bonded in a trigonal planar geometry to three equivalent Lu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LuSeF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.023
_cell_length_b   4.023
_cell_length_c   17.545
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   245.924
_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
  Lu  Lu0  1  0.333  0.667  0.250  1.0
  Lu  Lu1  1  0.667  0.333  0.750  1.0
  Lu  Lu2  1  0.000  0.000  0.000  1.0
  Lu  Lu3  1  0.000  0.000  0.500  1.0
  Se  Se4  1  0.333  0.667  0.089  1.0
  Se  Se5  1  0.667  0.333  0.911  1.0
  Se  Se6  1  0.667  0.333  0.589  1.0
  Se  Se7  1  0.333  0.667  0.411  1.0
  F  F8  1  0.333  0.667  0.750  1.0
  F  F9  1  0.667  0.333  0.250  1.0
  F  F10  1  0.000  0.000  0.250  1.0
  F  F11  1  0.000  0.000  0.750  1.0
[/CIF]
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