The material described by Lu3Ni7B2 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 12-coordinate geometry to one Lu(2), three equivalent Ni(1), and nine equivalent Ni(2) atoms. In the second Lu site, Lu(2) is bonded in a 20-coordinate geometry to two equivalent Lu(1), twelve equivalent Ni(2), three equivalent B(1), and three equivalent B(2) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to six equivalent Lu(1) and six equivalent Ni(2) atoms to form edge-sharing NiLu6Ni6 cuboctahedra. In the second Ni site, Ni(2) is bonded in a distorted L-shaped geometry to two equivalent Lu(2), three equivalent Lu(1), one Ni(1), one B(1), and one B(2) atom. 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) and six equivalent Ni(2) atoms. In the second B site, B(2) is bonded in a 6-coordinate geometry to three equivalent Lu(2) and six equivalent Ni(2) atoms. is represented by the CIF file [CIF]
data_Lu3Ni7B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.964
_cell_length_b   4.964
_cell_length_c   14.071
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.996
_symmetry_Int_Tables_number   1
_cell_volume   300.258
_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  0.333  0.667  0.533  1.0
  Lu  Lu1  1  0.667  0.333  0.033  1.0
  Lu  Lu2  1  0.667  0.333  0.467  1.0
  Lu  Lu3  1  0.333  0.667  0.967  1.0
  Lu  Lu4  1  0.333  0.667  0.750  1.0
  Lu  Lu5  1  0.667  0.333  0.250  1.0
  Ni  Ni6  1  1.000  1.000  0.000  1.0
  Ni  Ni7  1  0.000  0.000  0.500  1.0
  Ni  Ni8  1  0.166  0.331  0.147  1.0
  Ni  Ni9  1  0.834  0.669  0.647  1.0
  Ni  Ni10  1  0.669  0.834  0.147  1.0
  Ni  Ni11  1  0.166  0.834  0.147  1.0
  Ni  Ni12  1  0.834  0.166  0.647  1.0
  Ni  Ni13  1  0.331  0.166  0.647  1.0
  Ni  Ni14  1  0.834  0.669  0.853  1.0
  Ni  Ni15  1  0.834  0.166  0.853  1.0
  Ni  Ni16  1  0.331  0.166  0.853  1.0
  Ni  Ni17  1  0.669  0.834  0.353  1.0
  Ni  Ni18  1  0.166  0.834  0.353  1.0
  Ni  Ni19  1  0.166  0.331  0.353  1.0
  B  B20  1  0.333  0.667  0.250  1.0
  B  B21  1  0.667  0.333  0.750  1.0
  B  B22  1  0.000  0.000  0.250  1.0
  B  B23  1  1.000  1.000  0.750  1.0
[/CIF]
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The material described by Lu3Ni7B2 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded in a 12-coordinate geometry to one Lu(2), three equivalent Ni(1), and nine equivalent Ni(2) atoms. In the second Lu site, Lu(2) is bonded in a 20-coordinate geometry to two equivalent Lu(1), twelve equivalent Ni(2), three equivalent B(1), and three equivalent B(2) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to six equivalent Lu(1) and six equivalent Ni(2) atoms to form edge-sharing NiLu6Ni6 cuboctahedra. In the second Ni site, Ni(2) is bonded in a distorted L-shaped geometry to two equivalent Lu(2), three equivalent Lu(1), one Ni(1), one B(1), and one B(2) atom. 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) and six equivalent Ni(2) atoms. In the second B site, B(2) is bonded in a 6-coordinate geometry to three equivalent Lu(2) and six equivalent Ni(2) atoms. is represented by the CIF file [CIF]
data_Lu3Ni7B2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.964
_cell_length_b   4.964
_cell_length_c   14.071
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.996
_symmetry_Int_Tables_number   1
_cell_volume   300.258
_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  0.333  0.667  0.533  1.0
  Lu  Lu1  1  0.667  0.333  0.033  1.0
  Lu  Lu2  1  0.667  0.333  0.467  1.0
  Lu  Lu3  1  0.333  0.667  0.967  1.0
  Lu  Lu4  1  0.333  0.667  0.750  1.0
  Lu  Lu5  1  0.667  0.333  0.250  1.0
  Ni  Ni6  1  1.000  1.000  0.000  1.0
  Ni  Ni7  1  0.000  0.000  0.500  1.0
  Ni  Ni8  1  0.166  0.331  0.147  1.0
  Ni  Ni9  1  0.834  0.669  0.647  1.0
  Ni  Ni10  1  0.669  0.834  0.147  1.0
  Ni  Ni11  1  0.166  0.834  0.147  1.0
  Ni  Ni12  1  0.834  0.166  0.647  1.0
  Ni  Ni13  1  0.331  0.166  0.647  1.0
  Ni  Ni14  1  0.834  0.669  0.853  1.0
  Ni  Ni15  1  0.834  0.166  0.853  1.0
  Ni  Ni16  1  0.331  0.166  0.853  1.0
  Ni  Ni17  1  0.669  0.834  0.353  1.0
  Ni  Ni18  1  0.166  0.834  0.353  1.0
  Ni  Ni19  1  0.166  0.331  0.353  1.0
  B  B20  1  0.333  0.667  0.250  1.0
  B  B21  1  0.667  0.333  0.750  1.0
  B  B22  1  0.000  0.000  0.250  1.0
  B  B23  1  1.000  1.000  0.750  1.0
[/CIF]
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