The crystal structure described by LuZn12 crystallizes in the tetragonal I4/mmm space group. Lu(1) is bonded in a 20-coordinate geometry to four equivalent Zn(2), eight equivalent Zn(1), and eight equivalent Zn(3) atoms. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent Lu(1), two equivalent Zn(1), four equivalent Zn(2), and four equivalent Zn(3) atoms to form a mixture of edge, face, and corner-sharing ZnLu2Zn10 cuboctahedra. In the second Zn site, Zn(3) is bonded in a distorted q6 geometry to two equivalent Lu(1), two equivalent Zn(3), four equivalent Zn(1), and four equivalent Zn(2) atoms. In the third Zn site, Zn(2) is bonded in a 10-coordinate geometry to one Lu(1), one Zn(2), four equivalent Zn(1), and four equivalent Zn(3) atoms. is represented by the CIF file [CIF]
data_LuZn12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.046
_cell_length_b   6.692
_cell_length_c   6.692
_cell_angle_alpha   81.828
_cell_angle_beta   67.851
_cell_angle_gamma   67.851
_symmetry_Int_Tables_number   1
_cell_volume   193.871
_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
  Zn  Zn1  1  0.000  0.000  0.500  1.0
  Zn  Zn2  1  0.500  0.000  0.500  1.0
  Zn  Zn3  1  0.500  0.500  0.000  1.0
  Zn  Zn4  1  0.000  0.500  0.000  1.0
  Zn  Zn5  1  0.000  0.354  0.646  1.0
  Zn  Zn6  1  0.000  0.646  0.354  1.0
  Zn  Zn7  1  0.646  0.354  0.354  1.0
  Zn  Zn8  1  0.354  0.646  0.646  1.0
  Zn  Zn9  1  0.500  0.785  0.215  1.0
  Zn  Zn10  1  0.500  0.215  0.785  1.0
  Zn  Zn11  1  0.715  0.785  0.785  1.0
  Zn  Zn12  1  0.285  0.215  0.215  1.0
[/CIF]
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The crystal structure described by LuZn12 crystallizes in the tetragonal I4/mmm space group. Lu(1) is bonded in a 20-coordinate geometry to four equivalent Zn(2), eight equivalent Zn(1), and eight equivalent Zn(3) atoms. There are three inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent Lu(1), two equivalent Zn(1), four equivalent Zn(2), and four equivalent Zn(3) atoms to form a mixture of edge, face, and corner-sharing ZnLu2Zn10 cuboctahedra. In the second Zn site, Zn(3) is bonded in a distorted q6 geometry to two equivalent Lu(1), two equivalent Zn(3), four equivalent Zn(1), and four equivalent Zn(2) atoms. In the third Zn site, Zn(2) is bonded in a 10-coordinate geometry to one Lu(1), one Zn(2), four equivalent Zn(1), and four equivalent Zn(3) atoms. is represented by the CIF file [CIF]
data_LuZn12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.046
_cell_length_b   6.692
_cell_length_c   6.692
_cell_angle_alpha   81.828
_cell_angle_beta   67.851
_cell_angle_gamma   67.851
_symmetry_Int_Tables_number   1
_cell_volume   193.871
_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
  Zn  Zn1  1  0.000  0.000  0.500  1.0
  Zn  Zn2  1  0.500  0.000  0.500  1.0
  Zn  Zn3  1  0.500  0.500  0.000  1.0
  Zn  Zn4  1  0.000  0.500  0.000  1.0
  Zn  Zn5  1  0.000  0.354  0.646  1.0
  Zn  Zn6  1  0.000  0.646  0.354  1.0
  Zn  Zn7  1  0.646  0.354  0.354  1.0
  Zn  Zn8  1  0.354  0.646  0.646  1.0
  Zn  Zn9  1  0.500  0.785  0.215  1.0
  Zn  Zn10  1  0.500  0.215  0.785  1.0
  Zn  Zn11  1  0.715  0.785  0.785  1.0
  Zn  Zn12  1  0.285  0.215  0.215  1.0
[/CIF]
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