The crystal structure described by Ni7In2B crystallizes in the tetragonal P4/mmm space group. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted single-bond geometry to one Ni(4), four equivalent In(1), and one B(1) atom. In the second Ni site, Ni(2) is bonded in a distorted linear geometry to four equivalent In(1) and two equivalent B(1) atoms. In the third Ni site, Ni(3) is bonded to two equivalent Ni(4) and four equivalent In(1) atoms to form a mixture of distorted edge, face, and corner-sharing NiIn4Ni2 octahedra. The corner-sharing octahedra are not tilted. In the fourth Ni site, Ni(4) is bonded to two equivalent Ni(1) and four equivalent Ni(3) atoms to form NiNi6 octahedra that share corners with two equivalent B(1)Ni6 octahedra, corners with four equivalent Ni(4)Ni6 octahedra, and faces with eight equivalent In(1)Ni12 cuboctahedra. The corner-sharing octahedra are not tilted. In(1) is bonded to four equivalent Ni(1), four equivalent Ni(2), and four equivalent Ni(3) atoms to form InNi12 cuboctahedra that share corners with twelve equivalent In(1)Ni12 cuboctahedra, faces with six equivalent In(1)Ni12 cuboctahedra, faces with four equivalent Ni(4)Ni6 octahedra, and faces with four equivalent B(1)Ni6 octahedra. B(1) is bonded to two equivalent Ni(1) and four equivalent Ni(2) atoms to form BNi6 octahedra that share corners with two equivalent Ni(4)Ni6 octahedra, corners with four equivalent B(1)Ni6 octahedra, and faces with eight equivalent In(1)Ni12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_In2Ni7B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.119
_cell_length_b   4.119
_cell_length_c   8.192
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   138.973
_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
  In  In0  1  0.000  0.000  0.998  1.0
  In  In1  1  0.000  0.000  0.502  1.0
  Ni  Ni2  1  0.500  0.500  0.027  1.0
  Ni  Ni3  1  0.500  0.500  0.473  1.0
  Ni  Ni4  1  0.500  0.000  0.250  1.0
  Ni  Ni5  1  0.500  0.000  0.750  1.0
  Ni  Ni6  1  0.000  0.500  0.250  1.0
  Ni  Ni7  1  0.000  0.500  0.750  1.0
  Ni  Ni8  1  0.500  0.500  0.750  1.0
  B  B9  1  0.500  0.500  0.250  1.0
[/CIF]
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The crystal structure described by Ni7In2B crystallizes in the tetragonal P4/mmm space group. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a distorted single-bond geometry to one Ni(4), four equivalent In(1), and one B(1) atom. In the second Ni site, Ni(2) is bonded in a distorted linear geometry to four equivalent In(1) and two equivalent B(1) atoms. In the third Ni site, Ni(3) is bonded to two equivalent Ni(4) and four equivalent In(1) atoms to form a mixture of distorted edge, face, and corner-sharing NiIn4Ni2 octahedra. The corner-sharing octahedra are not tilted. In the fourth Ni site, Ni(4) is bonded to two equivalent Ni(1) and four equivalent Ni(3) atoms to form NiNi6 octahedra that share corners with two equivalent B(1)Ni6 octahedra, corners with four equivalent Ni(4)Ni6 octahedra, and faces with eight equivalent In(1)Ni12 cuboctahedra. The corner-sharing octahedra are not tilted. In(1) is bonded to four equivalent Ni(1), four equivalent Ni(2), and four equivalent Ni(3) atoms to form InNi12 cuboctahedra that share corners with twelve equivalent In(1)Ni12 cuboctahedra, faces with six equivalent In(1)Ni12 cuboctahedra, faces with four equivalent Ni(4)Ni6 octahedra, and faces with four equivalent B(1)Ni6 octahedra. B(1) is bonded to two equivalent Ni(1) and four equivalent Ni(2) atoms to form BNi6 octahedra that share corners with two equivalent Ni(4)Ni6 octahedra, corners with four equivalent B(1)Ni6 octahedra, and faces with eight equivalent In(1)Ni12 cuboctahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_In2Ni7B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.119
_cell_length_b   4.119
_cell_length_c   8.192
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   138.973
_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
  In  In0  1  0.000  0.000  0.998  1.0
  In  In1  1  0.000  0.000  0.502  1.0
  Ni  Ni2  1  0.500  0.500  0.027  1.0
  Ni  Ni3  1  0.500  0.500  0.473  1.0
  Ni  Ni4  1  0.500  0.000  0.250  1.0
  Ni  Ni5  1  0.500  0.000  0.750  1.0
  Ni  Ni6  1  0.000  0.500  0.250  1.0
  Ni  Ni7  1  0.000  0.500  0.750  1.0
  Ni  Ni8  1  0.500  0.500  0.750  1.0
  B  B9  1  0.500  0.500  0.250  1.0
[/CIF]
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