The material structure described by LuNi4B 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 distorted hexagonal planar geometry to six equivalent Ni(1) atoms. In the second Lu site, Lu(2) is bonded in a 18-coordinate geometry to twelve equivalent Ni(2) and six equivalent B(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent Lu(1), three equivalent Ni(1), and six equivalent Ni(2) atoms to form a mixture of distorted edge, face, and corner-sharing NiLu3Ni9 cuboctahedra. In the second Ni site, Ni(2) is bonded in a distorted L-shaped geometry to two equivalent Lu(2), two equivalent Ni(1), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Lu(2) and six equivalent Ni(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LuNi4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.933
_cell_length_b   4.933
_cell_length_c   6.936
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   146.145
_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  0.000  0.000  0.000  1.0
  Lu  Lu1  1  0.000  0.000  0.500  1.0
  Ni  Ni2  1  0.667  0.333  0.000  1.0
  Ni  Ni3  1  0.333  0.667  0.000  1.0
  Ni  Ni4  1  0.500  0.500  0.707  1.0
  Ni  Ni5  1  0.500  0.000  0.707  1.0
  Ni  Ni6  1  0.000  0.500  0.707  1.0
  Ni  Ni7  1  0.500  0.500  0.293  1.0
  Ni  Ni8  1  0.500  0.000  0.293  1.0
  Ni  Ni9  1  0.000  0.500  0.293  1.0
  B  B10  1  0.667  0.333  0.500  1.0
  B  B11  1  0.333  0.667  0.500  1.0
[/CIF]
.
The material structure described by LuNi4B 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 distorted hexagonal planar geometry to six equivalent Ni(1) atoms. In the second Lu site, Lu(2) is bonded in a 18-coordinate geometry to twelve equivalent Ni(2) and six equivalent B(1) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent Lu(1), three equivalent Ni(1), and six equivalent Ni(2) atoms to form a mixture of distorted edge, face, and corner-sharing NiLu3Ni9 cuboctahedra. In the second Ni site, Ni(2) is bonded in a distorted L-shaped geometry to two equivalent Lu(2), two equivalent Ni(1), and two equivalent B(1) atoms. B(1) is bonded in a 6-coordinate geometry to three equivalent Lu(2) and six equivalent Ni(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LuNi4B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.933
_cell_length_b   4.933
_cell_length_c   6.936
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   146.145
_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  0.000  0.000  0.000  1.0
  Lu  Lu1  1  0.000  0.000  0.500  1.0
  Ni  Ni2  1  0.667  0.333  0.000  1.0
  Ni  Ni3  1  0.333  0.667  0.000  1.0
  Ni  Ni4  1  0.500  0.500  0.707  1.0
  Ni  Ni5  1  0.500  0.000  0.707  1.0
  Ni  Ni6  1  0.000  0.500  0.707  1.0
  Ni  Ni7  1  0.500  0.500  0.293  1.0
  Ni  Ni8  1  0.500  0.000  0.293  1.0
  Ni  Ni9  1  0.000  0.500  0.293  1.0
  B  B10  1  0.667  0.333  0.500  1.0
  B  B11  1  0.333  0.667  0.500  1.0
[/CIF]
.