The material described by Lu5Ni19B6 crystallizes in the hexagonal P6/mmm space group. There are three inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a distorted hexagonal planar geometry to six equivalent Ni(2) atoms. In the second Lu site, Lu(2) is bonded in a 18-coordinate geometry to six equivalent Ni(1), six equivalent Ni(3), and six equivalent B(1) atoms. In the third Lu site, Lu(3) is bonded in a 18-coordinate geometry to twelve equivalent Ni(4) and six equivalent B(2) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted square co-planar geometry to four equivalent Lu(2) and four equivalent B(1) atoms. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to three equivalent Lu(1), three equivalent Ni(2), three equivalent Ni(3), and three equivalent Ni(4) atoms. In the third Ni site, Ni(3) is bonded in a distorted L-shaped geometry to two equivalent Lu(2), two equivalent Ni(2), and two equivalent B(1) atoms. In the fourth Ni site, Ni(4) is bonded in a distorted L-shaped geometry to two equivalent Lu(3), two equivalent Ni(2), and two equivalent B(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 6-coordinate geometry to three equivalent Lu(2), three equivalent Ni(1), and three equivalent Ni(3) atoms. In the second B site, B(2) is bonded in a 6-coordinate geometry to three equivalent Lu(3) and six equivalent Ni(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Lu5Ni19B6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.916
_cell_length_b   4.916
_cell_length_c   16.971
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   355.193
_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  0.702  1.0
  Lu  Lu1  1  0.000  0.000  0.298  1.0
  Lu  Lu2  1  0.000  0.000  0.904  1.0
  Lu  Lu3  1  0.000  0.000  0.096  1.0
  Lu  Lu4  1  0.000  0.000  0.500  1.0
  Ni  Ni5  1  0.500  0.500  0.000  1.0
  Ni  Ni6  1  0.000  0.500  0.000  1.0
  Ni  Ni7  1  0.333  0.667  0.295  1.0
  Ni  Ni8  1  0.667  0.333  0.295  1.0
  Ni  Ni9  1  0.667  0.333  0.705  1.0
  Ni  Ni10  1  0.333  0.667  0.705  1.0
  Ni  Ni11  1  0.500  0.000  0.177  1.0
  Ni  Ni12  1  0.500  0.500  0.177  1.0
  Ni  Ni13  1  0.000  0.500  0.177  1.0
  Ni  Ni14  1  0.500  0.000  0.823  1.0
  Ni  Ni15  1  0.500  0.500  0.823  1.0
  Ni  Ni16  1  0.000  0.500  0.823  1.0
  Ni  Ni17  1  0.500  0.000  0.415  1.0
  Ni  Ni18  1  0.500  0.500  0.415  1.0
  Ni  Ni19  1  0.000  0.500  0.415  1.0
  Ni  Ni20  1  0.500  0.000  0.585  1.0
  Ni  Ni21  1  0.500  0.500  0.585  1.0
  Ni  Ni22  1  0.000  0.500  0.585  1.0
  Ni  Ni23  1  0.500  0.000  0.000  1.0
  B  B24  1  0.333  0.667  0.909  1.0
  B  B25  1  0.667  0.333  0.909  1.0
  B  B26  1  0.667  0.333  0.091  1.0
  B  B27  1  0.333  0.667  0.091  1.0
  B  B28  1  0.667  0.333  0.500  1.0
  B  B29  1  0.333  0.667  0.500  1.0
[/CIF]
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The material described by Lu5Ni19B6 crystallizes in the hexagonal P6/mmm space group. There are three inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a distorted hexagonal planar geometry to six equivalent Ni(2) atoms. In the second Lu site, Lu(2) is bonded in a 18-coordinate geometry to six equivalent Ni(1), six equivalent Ni(3), and six equivalent B(1) atoms. In the third Lu site, Lu(3) is bonded in a 18-coordinate geometry to twelve equivalent Ni(4) and six equivalent B(2) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted square co-planar geometry to four equivalent Lu(2) and four equivalent B(1) atoms. In the second Ni site, Ni(2) is bonded in a 12-coordinate geometry to three equivalent Lu(1), three equivalent Ni(2), three equivalent Ni(3), and three equivalent Ni(4) atoms. In the third Ni site, Ni(3) is bonded in a distorted L-shaped geometry to two equivalent Lu(2), two equivalent Ni(2), and two equivalent B(1) atoms. In the fourth Ni site, Ni(4) is bonded in a distorted L-shaped geometry to two equivalent Lu(3), two equivalent Ni(2), and two equivalent B(2) atoms. There are two inequivalent B sites. In the first B site, B(1) is bonded in a 6-coordinate geometry to three equivalent Lu(2), three equivalent Ni(1), and three equivalent Ni(3) atoms. In the second B site, B(2) is bonded in a 6-coordinate geometry to three equivalent Lu(3) and six equivalent Ni(4) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Lu5Ni19B6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.916
_cell_length_b   4.916
_cell_length_c   16.971
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   355.193
_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  0.702  1.0
  Lu  Lu1  1  0.000  0.000  0.298  1.0
  Lu  Lu2  1  0.000  0.000  0.904  1.0
  Lu  Lu3  1  0.000  0.000  0.096  1.0
  Lu  Lu4  1  0.000  0.000  0.500  1.0
  Ni  Ni5  1  0.500  0.500  0.000  1.0
  Ni  Ni6  1  0.000  0.500  0.000  1.0
  Ni  Ni7  1  0.333  0.667  0.295  1.0
  Ni  Ni8  1  0.667  0.333  0.295  1.0
  Ni  Ni9  1  0.667  0.333  0.705  1.0
  Ni  Ni10  1  0.333  0.667  0.705  1.0
  Ni  Ni11  1  0.500  0.000  0.177  1.0
  Ni  Ni12  1  0.500  0.500  0.177  1.0
  Ni  Ni13  1  0.000  0.500  0.177  1.0
  Ni  Ni14  1  0.500  0.000  0.823  1.0
  Ni  Ni15  1  0.500  0.500  0.823  1.0
  Ni  Ni16  1  0.000  0.500  0.823  1.0
  Ni  Ni17  1  0.500  0.000  0.415  1.0
  Ni  Ni18  1  0.500  0.500  0.415  1.0
  Ni  Ni19  1  0.000  0.500  0.415  1.0
  Ni  Ni20  1  0.500  0.000  0.585  1.0
  Ni  Ni21  1  0.500  0.500  0.585  1.0
  Ni  Ni22  1  0.000  0.500  0.585  1.0
  Ni  Ni23  1  0.500  0.000  0.000  1.0
  B  B24  1  0.333  0.667  0.909  1.0
  B  B25  1  0.667  0.333  0.909  1.0
  B  B26  1  0.667  0.333  0.091  1.0
  B  B27  1  0.333  0.667  0.091  1.0
  B  B28  1  0.667  0.333  0.500  1.0
  B  B29  1  0.333  0.667  0.500  1.0
[/CIF]
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