The crystal structure described by LuZnSn crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 12-coordinate geometry to six equivalent Zn(1) and six equivalent Sn(1) atoms. In the second Lu site, Lu(2) is bonded to six equivalent Sn(1) atoms to form edge-sharing LuSn6 octahedra. Zn(1) is bonded in a 6-coordinate geometry to three equivalent Lu(1) and three equivalent Sn(1) atoms. Sn(1) is bonded in a 9-coordinate geometry to three equivalent Lu(1), three equivalent Lu(2), and three equivalent Zn(1) atoms. is represented by the CIF card [CIF]
data_LuZnSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.400
_cell_length_b   4.400
_cell_length_c   15.752
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   264.113
_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  0.000  0.000  0.250  1.0
  Lu  Lu1  1  0.000  0.000  0.750  1.0
  Lu  Lu2  1  0.000  0.000  1.000  1.0
  Lu  Lu3  1  0.000  0.000  0.500  1.0
  Zn  Zn4  1  0.333  0.667  0.164  1.0
  Zn  Zn5  1  0.667  0.333  0.836  1.0
  Zn  Zn6  1  0.667  0.333  0.664  1.0
  Zn  Zn7  1  0.333  0.667  0.336  1.0
  Sn  Sn8  1  0.333  0.667  0.612  1.0
  Sn  Sn9  1  0.667  0.333  0.388  1.0
  Sn  Sn10  1  0.667  0.333  0.112  1.0
  Sn  Sn11  1  0.333  0.667  0.888  1.0
[/CIF]
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The crystal structure described by LuZnSn crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 12-coordinate geometry to six equivalent Zn(1) and six equivalent Sn(1) atoms. In the second Lu site, Lu(2) is bonded to six equivalent Sn(1) atoms to form edge-sharing LuSn6 octahedra. Zn(1) is bonded in a 6-coordinate geometry to three equivalent Lu(1) and three equivalent Sn(1) atoms. Sn(1) is bonded in a 9-coordinate geometry to three equivalent Lu(1), three equivalent Lu(2), and three equivalent Zn(1) atoms. is represented by the CIF card [CIF]
data_LuZnSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.400
_cell_length_b   4.400
_cell_length_c   15.752
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   264.113
_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  0.000  0.000  0.250  1.0
  Lu  Lu1  1  0.000  0.000  0.750  1.0
  Lu  Lu2  1  0.000  0.000  1.000  1.0
  Lu  Lu3  1  0.000  0.000  0.500  1.0
  Zn  Zn4  1  0.333  0.667  0.164  1.0
  Zn  Zn5  1  0.667  0.333  0.836  1.0
  Zn  Zn6  1  0.667  0.333  0.664  1.0
  Zn  Zn7  1  0.333  0.667  0.336  1.0
  Sn  Sn8  1  0.333  0.667  0.612  1.0
  Sn  Sn9  1  0.667  0.333  0.388  1.0
  Sn  Sn10  1  0.667  0.333  0.112  1.0
  Sn  Sn11  1  0.333  0.667  0.888  1.0
[/CIF]
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