The material structure described by B4C crystallizes in the trigonal R-3m space group. There are two inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to three equivalent B(2) and one C(1) atom. In the second B site, B(2) is bonded in a 6-coordinate geometry to three equivalent B(1) and three equivalent B(2) atoms. There are two inequivalent C sites. In the first C site, C(2) is bonded in a linear geometry to two equivalent C(1) atoms. In the second C site, C(1) is bonded to three equivalent B(1) and one C(2) atom to form corner-sharing CB3C tetrahedra. is represented by the CIF card [CIF]
data_B4C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.176
_cell_length_b   5.176
_cell_length_c   5.176
_cell_angle_alpha   65.946
_cell_angle_beta   65.946
_cell_angle_gamma   65.946
_symmetry_Int_Tables_number   1
_cell_volume   110.648
_cell_formula_units_Z   3
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  0.309  0.806  0.806  1.0
  B  B1  1  0.806  0.806  0.309  1.0
  B  B2  1  0.806  0.309  0.806  1.0
  B  B3  1  0.691  0.194  0.194  1.0
  B  B4  1  0.194  0.194  0.691  1.0
  B  B5  1  0.194  0.691  0.194  1.0
  B  B6  1  0.670  0.994  0.994  1.0
  B  B7  1  0.994  0.994  0.670  1.0
  B  B8  1  0.994  0.670  0.994  1.0
  B  B9  1  0.330  0.006  0.006  1.0
  B  B10  1  0.006  0.006  0.330  1.0
  B  B11  1  0.006  0.330  0.006  1.0
  C  C12  1  0.610  0.610  0.610  1.0
  C  C13  1  0.390  0.390  0.390  1.0
  C  C14  1  0.500  0.500  0.500  1.0
[/CIF]
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The material structure described by B4C crystallizes in the trigonal R-3m space group. There are two inequivalent B sites. In the first B site, B(1) is bonded in a distorted single-bond geometry to three equivalent B(2) and one C(1) atom. In the second B site, B(2) is bonded in a 6-coordinate geometry to three equivalent B(1) and three equivalent B(2) atoms. There are two inequivalent C sites. In the first C site, C(2) is bonded in a linear geometry to two equivalent C(1) atoms. In the second C site, C(1) is bonded to three equivalent B(1) and one C(2) atom to form corner-sharing CB3C tetrahedra. is represented by the CIF card [CIF]
data_B4C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.176
_cell_length_b   5.176
_cell_length_c   5.176
_cell_angle_alpha   65.946
_cell_angle_beta   65.946
_cell_angle_gamma   65.946
_symmetry_Int_Tables_number   1
_cell_volume   110.648
_cell_formula_units_Z   3
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  0.309  0.806  0.806  1.0
  B  B1  1  0.806  0.806  0.309  1.0
  B  B2  1  0.806  0.309  0.806  1.0
  B  B3  1  0.691  0.194  0.194  1.0
  B  B4  1  0.194  0.194  0.691  1.0
  B  B5  1  0.194  0.691  0.194  1.0
  B  B6  1  0.670  0.994  0.994  1.0
  B  B7  1  0.994  0.994  0.670  1.0
  B  B8  1  0.994  0.670  0.994  1.0
  B  B9  1  0.330  0.006  0.006  1.0
  B  B10  1  0.006  0.006  0.330  1.0
  B  B11  1  0.006  0.330  0.006  1.0
  C  C12  1  0.610  0.610  0.610  1.0
  C  C13  1  0.390  0.390  0.390  1.0
  C  C14  1  0.500  0.500  0.500  1.0
[/CIF]
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