The compound described by LaNi3B crystallizes in the orthorhombic Cmcm space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 14-coordinate geometry to four equivalent Ni(1), four equivalent Ni(2), four equivalent Ni(3), one B(2), and one B(3) atom. In the second La site, La(2) is bonded in a 14-coordinate geometry to four equivalent Ni(4), eight equivalent Ni(2), and two equivalent B(1) atoms. In the third La site, La(3) is bonded in a 14-coordinate geometry to four equivalent Ni(4), eight equivalent Ni(1), and two equivalent B(1) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(3) is bonded in a distorted linear geometry to four equivalent La(1), one B(2), and one B(3) atom. In the second Ni site, Ni(4) is bonded in a distorted linear geometry to two equivalent La(2), two equivalent La(3), and two equivalent B(1) atoms. In the third Ni site, Ni(1) is bonded in a 2-coordinate geometry to two equivalent La(1), two equivalent La(3), one B(1), and one B(2) atom. In the fourth Ni site, Ni(2) is bonded in a 2-coordinate geometry to two equivalent La(1), two equivalent La(2), one B(1), and one B(3) atom. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 8-coordinate geometry to one La(2), one La(3), two equivalent Ni(1), two equivalent Ni(2), and two equivalent Ni(4) atoms. In the second B site, B(2) is bonded in a 6-coordinate geometry to two equivalent La(1), two equivalent Ni(3), and four equivalent Ni(1) atoms. In the third B site, B(3) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent Ni(3), and four equivalent Ni(2) atoms. is represented by the CIF file [CIF]
data_LaNi3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.924
_cell_length_b   5.996
_cell_length_c   5.996
_cell_angle_alpha   72.972
_cell_angle_beta   65.753
_cell_angle_gamma   65.753
_symmetry_Int_Tables_number   1
_cell_volume   145.513
_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
  B  B0  1  0.633  0.617  0.117  1.0
  B  B1  1  0.367  0.383  0.883  1.0
  La  La2  1  0.072  0.178  0.678  1.0
  La  La3  1  0.928  0.822  0.322  1.0
  Ni  Ni4  1  0.000  0.677  0.823  1.0
  Ni  Ni5  1  0.500  0.323  0.177  1.0
  Ni  Ni6  1  0.000  0.323  0.177  1.0
  Ni  Ni7  1  0.500  0.677  0.823  1.0
  Ni  Ni8  1  0.500  0.500  0.500  1.0
  Ni  Ni9  1  0.500  0.000  0.000  1.0
[/CIF]
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The compound described by LaNi3B crystallizes in the orthorhombic Cmcm space group. There are three inequivalent La sites. In the first La site, La(1) is bonded in a 14-coordinate geometry to four equivalent Ni(1), four equivalent Ni(2), four equivalent Ni(3), one B(2), and one B(3) atom. In the second La site, La(2) is bonded in a 14-coordinate geometry to four equivalent Ni(4), eight equivalent Ni(2), and two equivalent B(1) atoms. In the third La site, La(3) is bonded in a 14-coordinate geometry to four equivalent Ni(4), eight equivalent Ni(1), and two equivalent B(1) atoms. There are four inequivalent Ni sites. In the first Ni site, Ni(3) is bonded in a distorted linear geometry to four equivalent La(1), one B(2), and one B(3) atom. In the second Ni site, Ni(4) is bonded in a distorted linear geometry to two equivalent La(2), two equivalent La(3), and two equivalent B(1) atoms. In the third Ni site, Ni(1) is bonded in a 2-coordinate geometry to two equivalent La(1), two equivalent La(3), one B(1), and one B(2) atom. In the fourth Ni site, Ni(2) is bonded in a 2-coordinate geometry to two equivalent La(1), two equivalent La(2), one B(1), and one B(3) atom. There are three inequivalent B sites. In the first B site, B(1) is bonded in a 8-coordinate geometry to one La(2), one La(3), two equivalent Ni(1), two equivalent Ni(2), and two equivalent Ni(4) atoms. In the second B site, B(2) is bonded in a 6-coordinate geometry to two equivalent La(1), two equivalent Ni(3), and four equivalent Ni(1) atoms. In the third B site, B(3) is bonded in a 8-coordinate geometry to two equivalent La(1), two equivalent Ni(3), and four equivalent Ni(2) atoms. is represented by the CIF file [CIF]
data_LaNi3B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.924
_cell_length_b   5.996
_cell_length_c   5.996
_cell_angle_alpha   72.972
_cell_angle_beta   65.753
_cell_angle_gamma   65.753
_symmetry_Int_Tables_number   1
_cell_volume   145.513
_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
  B  B0  1  0.633  0.617  0.117  1.0
  B  B1  1  0.367  0.383  0.883  1.0
  La  La2  1  0.072  0.178  0.678  1.0
  La  La3  1  0.928  0.822  0.322  1.0
  Ni  Ni4  1  0.000  0.677  0.823  1.0
  Ni  Ni5  1  0.500  0.323  0.177  1.0
  Ni  Ni6  1  0.000  0.323  0.177  1.0
  Ni  Ni7  1  0.500  0.677  0.823  1.0
  Ni  Ni8  1  0.500  0.500  0.500  1.0
  Ni  Ni9  1  0.500  0.000  0.000  1.0
[/CIF]
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