The compound described by Al3BC3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent C(2) and three equivalent C(1) atoms to form distorted AlC5 trigonal bipyramids that share corners with six equivalent Al(1)C5 trigonal bipyramids and edges with six equivalent Al(2)C4 tetrahedra. In the second Al site, Al(2) is bonded to one C(1) and three equivalent C(2) atoms to form AlC4 tetrahedra that share corners with seven equivalent Al(2)C4 tetrahedra and edges with three equivalent Al(1)C5 trigonal bipyramids. B(1) is bonded in a linear geometry to two equivalent C(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to two equivalent Al(2) and three equivalent Al(1) atoms to form corner-sharing CAl5 trigonal bipyramids. In the second C site, C(2) is bonded in a 5-coordinate geometry to one Al(1), three equivalent Al(2), and one B(1) atom. is represented by the CIF card [CIF]
data_Al3BC3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.427
_cell_length_b   3.427
_cell_length_c   15.888
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   161.634
_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
  Al  Al0  1  0.000  0.000  0.750  1.0
  Al  Al1  1  0.000  0.000  0.250  1.0
  Al  Al2  1  0.667  0.333  0.878  1.0
  Al  Al3  1  0.333  0.667  0.122  1.0
  Al  Al4  1  0.333  0.667  0.378  1.0
  Al  Al5  1  0.667  0.333  0.622  1.0
  B  B6  1  0.000  0.000  0.000  1.0
  B  B7  1  0.000  0.000  0.500  1.0
  C  C8  1  0.667  0.333  0.750  1.0
  C  C9  1  0.333  0.667  0.250  1.0
  C  C10  1  0.000  0.000  0.909  1.0
  C  C11  1  0.000  0.000  0.091  1.0
  C  C12  1  0.000  0.000  0.409  1.0
  C  C13  1  0.000  0.000  0.591  1.0
[/CIF]
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The compound described by Al3BC3 crystallizes in the hexagonal P6_3/mmc space group. There are two inequivalent Al sites. In the first Al site, Al(1) is bonded to two equivalent C(2) and three equivalent C(1) atoms to form distorted AlC5 trigonal bipyramids that share corners with six equivalent Al(1)C5 trigonal bipyramids and edges with six equivalent Al(2)C4 tetrahedra. In the second Al site, Al(2) is bonded to one C(1) and three equivalent C(2) atoms to form AlC4 tetrahedra that share corners with seven equivalent Al(2)C4 tetrahedra and edges with three equivalent Al(1)C5 trigonal bipyramids. B(1) is bonded in a linear geometry to two equivalent C(2) atoms. There are two inequivalent C sites. In the first C site, C(1) is bonded to two equivalent Al(2) and three equivalent Al(1) atoms to form corner-sharing CAl5 trigonal bipyramids. In the second C site, C(2) is bonded in a 5-coordinate geometry to one Al(1), three equivalent Al(2), and one B(1) atom. is represented by the CIF card [CIF]
data_Al3BC3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.427
_cell_length_b   3.427
_cell_length_c   15.888
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   161.634
_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
  Al  Al0  1  0.000  0.000  0.750  1.0
  Al  Al1  1  0.000  0.000  0.250  1.0
  Al  Al2  1  0.667  0.333  0.878  1.0
  Al  Al3  1  0.333  0.667  0.122  1.0
  Al  Al4  1  0.333  0.667  0.378  1.0
  Al  Al5  1  0.667  0.333  0.622  1.0
  B  B6  1  0.000  0.000  0.000  1.0
  B  B7  1  0.000  0.000  0.500  1.0
  C  C8  1  0.667  0.333  0.750  1.0
  C  C9  1  0.333  0.667  0.250  1.0
  C  C10  1  0.000  0.000  0.909  1.0
  C  C11  1  0.000  0.000  0.091  1.0
  C  C12  1  0.000  0.000  0.409  1.0
  C  C13  1  0.000  0.000  0.591  1.0
[/CIF]
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