The compound described by LuNi2Al3 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a hexagonal planar geometry to six equivalent Ni(1) atoms. In the second Lu site, Lu(2) is bonded in a 18-coordinate geometry to six equivalent Ni(1), six equivalent Al(1), and six equivalent Al(2) atoms. Ni(1) is bonded in a 9-coordinate geometry to one Lu(1), two equivalent Lu(2), two equivalent Al(1), and four equivalent Al(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to four equivalent Lu(2) and four equivalent Ni(1) atoms. In the second Al site, Al(2) is bonded in a 4-coordinate geometry to two equivalent Lu(2) and four equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LuAl3Ni2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.863
_cell_length_b   8.863
_cell_length_c   4.023
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   273.658
_cell_formula_units_Z   3
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
  Lu  Lu1  1  0.667  0.333  0.500  1.0
  Lu  Lu2  1  0.333  0.667  0.500  1.0
  Al  Al3  1  0.500  0.500  0.000  1.0
  Al  Al4  1  0.500  0.000  0.000  1.0
  Al  Al5  1  0.000  0.500  0.000  1.0
  Al  Al6  1  0.702  0.702  0.500  1.0
  Al  Al7  1  0.298  0.000  0.500  1.0
  Al  Al8  1  0.000  0.298  0.500  1.0
  Al  Al9  1  0.298  0.298  0.500  1.0
  Al  Al10  1  0.702  0.000  0.500  1.0
  Al  Al11  1  0.000  0.702  0.500  1.0
  Ni  Ni12  1  0.819  0.181  0.000  1.0
  Ni  Ni13  1  0.819  0.639  0.000  1.0
  Ni  Ni14  1  0.361  0.181  0.000  1.0
  Ni  Ni15  1  0.181  0.819  0.000  1.0
  Ni  Ni16  1  0.639  0.819  0.000  1.0
  Ni  Ni17  1  0.181  0.361  0.000  1.0
[/CIF]
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The compound described by LuNi2Al3 crystallizes in the hexagonal P6/mmm space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a hexagonal planar geometry to six equivalent Ni(1) atoms. In the second Lu site, Lu(2) is bonded in a 18-coordinate geometry to six equivalent Ni(1), six equivalent Al(1), and six equivalent Al(2) atoms. Ni(1) is bonded in a 9-coordinate geometry to one Lu(1), two equivalent Lu(2), two equivalent Al(1), and four equivalent Al(2) atoms. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded in a 4-coordinate geometry to four equivalent Lu(2) and four equivalent Ni(1) atoms. In the second Al site, Al(2) is bonded in a 4-coordinate geometry to two equivalent Lu(2) and four equivalent Ni(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LuAl3Ni2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.863
_cell_length_b   8.863
_cell_length_c   4.023
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   273.658
_cell_formula_units_Z   3
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
  Lu  Lu1  1  0.667  0.333  0.500  1.0
  Lu  Lu2  1  0.333  0.667  0.500  1.0
  Al  Al3  1  0.500  0.500  0.000  1.0
  Al  Al4  1  0.500  0.000  0.000  1.0
  Al  Al5  1  0.000  0.500  0.000  1.0
  Al  Al6  1  0.702  0.702  0.500  1.0
  Al  Al7  1  0.298  0.000  0.500  1.0
  Al  Al8  1  0.000  0.298  0.500  1.0
  Al  Al9  1  0.298  0.298  0.500  1.0
  Al  Al10  1  0.702  0.000  0.500  1.0
  Al  Al11  1  0.000  0.702  0.500  1.0
  Ni  Ni12  1  0.819  0.181  0.000  1.0
  Ni  Ni13  1  0.819  0.639  0.000  1.0
  Ni  Ni14  1  0.361  0.181  0.000  1.0
  Ni  Ni15  1  0.181  0.819  0.000  1.0
  Ni  Ni16  1  0.639  0.819  0.000  1.0
  Ni  Ni17  1  0.181  0.361  0.000  1.0
[/CIF]
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