The material structure described by LuNiAl4 crystallizes in the orthorhombic Cmcm space group. Lu(1) is bonded in a 15-coordinate geometry to two equivalent Ni(1), three equivalent Al(2), four equivalent Al(1), and six equivalent Al(3) atoms. Ni(1) is bonded in a 9-coordinate geometry to two equivalent Lu(1), one Al(2), and six equivalent Al(3) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted q6 geometry to four equivalent Lu(1), two equivalent Al(3), and four equivalent Al(2) atoms. In the second Al site, Al(2) is bonded in a 1-coordinate geometry to three equivalent Lu(1), one Ni(1), and four equivalent Al(1) atoms. In the third Al site, Al(3) is bonded in a 3-coordinate geometry to three equivalent Lu(1), three equivalent Ni(1), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LuAl4Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.006
_cell_length_b   6.567
_cell_length_c   7.802
_cell_angle_alpha   90.000
_cell_angle_beta   104.875
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   198.364
_cell_formula_units_Z   2
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  0.121  0.750  0.242  1.0
  Lu  Lu1  1  0.879  0.250  0.758  1.0
  Al  Al2  1  0.500  0.000  0.000  1.0
  Al  Al3  1  0.500  0.500  0.000  1.0
  Al  Al4  1  0.075  0.250  0.149  1.0
  Al  Al5  1  0.925  0.750  0.851  1.0
  Al  Al6  1  0.688  0.053  0.375  1.0
  Al  Al7  1  0.312  0.947  0.625  1.0
  Al  Al8  1  0.312  0.553  0.625  1.0
  Al  Al9  1  0.688  0.447  0.375  1.0
  Ni  Ni10  1  0.773  0.750  0.545  1.0
  Ni  Ni11  1  0.227  0.250  0.455  1.0
[/CIF]
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The material structure described by LuNiAl4 crystallizes in the orthorhombic Cmcm space group. Lu(1) is bonded in a 15-coordinate geometry to two equivalent Ni(1), three equivalent Al(2), four equivalent Al(1), and six equivalent Al(3) atoms. Ni(1) is bonded in a 9-coordinate geometry to two equivalent Lu(1), one Al(2), and six equivalent Al(3) atoms. There are three inequivalent Al sites. In the first Al site, Al(1) is bonded in a distorted q6 geometry to four equivalent Lu(1), two equivalent Al(3), and four equivalent Al(2) atoms. In the second Al site, Al(2) is bonded in a 1-coordinate geometry to three equivalent Lu(1), one Ni(1), and four equivalent Al(1) atoms. In the third Al site, Al(3) is bonded in a 3-coordinate geometry to three equivalent Lu(1), three equivalent Ni(1), and one Al(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LuAl4Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.006
_cell_length_b   6.567
_cell_length_c   7.802
_cell_angle_alpha   90.000
_cell_angle_beta   104.875
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   198.364
_cell_formula_units_Z   2
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  0.121  0.750  0.242  1.0
  Lu  Lu1  1  0.879  0.250  0.758  1.0
  Al  Al2  1  0.500  0.000  0.000  1.0
  Al  Al3  1  0.500  0.500  0.000  1.0
  Al  Al4  1  0.075  0.250  0.149  1.0
  Al  Al5  1  0.925  0.750  0.851  1.0
  Al  Al6  1  0.688  0.053  0.375  1.0
  Al  Al7  1  0.312  0.947  0.625  1.0
  Al  Al8  1  0.312  0.553  0.625  1.0
  Al  Al9  1  0.688  0.447  0.375  1.0
  Ni  Ni10  1  0.773  0.750  0.545  1.0
  Ni  Ni11  1  0.227  0.250  0.455  1.0
[/CIF]
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