The crystal structure described by LiB12CP crystallizes in the orthorhombic Ima2 space group. Li(1) is bonded in a 12-coordinate geometry to one B(1), one B(2), four equivalent B(5), four equivalent B(6), one C(1), and one P(1) atom. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a 7-coordinate geometry to one Li(1), one B(2), one B(4), two equivalent B(5), and two equivalent B(8) atoms. In the second B site, B(2) is bonded in a 7-coordinate geometry to one Li(1), one B(1), one B(3), two equivalent B(6), and two equivalent B(7) atoms. In the third B site, B(3) is bonded in a distorted single-bond geometry to one B(2), two equivalent B(5), and one C(1) atom. In the fourth B site, B(4) is bonded in a 6-coordinate geometry to one B(1), two equivalent B(6), two equivalent B(8), and one P(1) atom. In the fifth B site, B(5) is bonded in a 8-coordinate geometry to two equivalent Li(1), one B(1), one B(3), one B(7), one B(8), and two equivalent B(5) atoms. In the sixth B site, B(6) is bonded in a 8-coordinate geometry to two equivalent Li(1), one B(2), one B(4), one B(7), one B(8), and two equivalent B(6) atoms. In the seventh B site, B(7) is bonded in a single-bond geometry to one B(2), one B(5), one B(6), one B(8), and one C(1) atom. In the eighth B site, B(8) is bonded in a 6-coordinate geometry to one B(1), one B(4), one B(5), one B(6), one B(7), and one P(1) atom. C(1) is bonded in a tetrahedral geometry to one Li(1), one B(3), two equivalent B(7), and one P(1) atom. P(1) is bonded in a 5-coordinate geometry to one Li(1), one B(4), two equivalent B(8), and one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiB12PC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.127
_cell_length_b   7.127
_cell_length_c   7.127
_cell_angle_alpha   132.215
_cell_angle_beta   110.337
_cell_angle_gamma   88.885
_symmetry_Int_Tables_number   1
_cell_volume   239.118
_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
  Li  Li0  1  0.065  0.748  0.817  1.0
  Li  Li1  1  0.931  0.248  0.183  1.0
  B  B2  1  0.866  0.832  0.534  1.0
  B  B3  1  0.299  0.332  0.466  1.0
  B  B4  1  0.143  0.166  0.477  1.0
  B  B5  1  0.689  0.666  0.523  1.0
  B  B6  1  0.270  0.090  0.680  1.0
  B  B7  1  0.410  0.590  0.320  1.0
  B  B8  1  0.752  0.912  0.341  1.0
  B  B9  1  0.571  0.412  0.659  1.0
  B  B10  1  0.105  0.780  0.508  1.0
  B  B11  1  0.272  0.597  0.492  1.0
  B  B12  1  0.272  0.280  0.175  1.0
  B  B13  1  0.105  0.097  0.825  1.0
  B  B14  1  0.901  0.223  0.503  1.0
  B  B15  1  0.720  0.398  0.497  1.0
  B  B16  1  0.720  0.723  0.822  1.0
  B  B17  1  0.901  0.898  0.178  1.0
  B  B18  1  0.134  0.825  0.296  1.0
  B  B19  1  0.529  0.839  0.704  1.0
  B  B20  1  0.529  0.325  0.191  1.0
  B  B21  1  0.134  0.339  0.809  1.0
  B  B22  1  0.883  0.162  0.705  1.0
  B  B23  1  0.457  0.178  0.295  1.0
  B  B24  1  0.457  0.662  0.780  1.0
  B  B25  1  0.883  0.678  0.220  1.0
  P  P26  1  0.459  0.828  0.130  1.0
  P  P27  1  0.698  0.328  0.870  1.0
  C  C28  1  0.518  0.145  0.873  1.0
  C  C29  1  0.272  0.645  0.127  1.0
[/CIF]
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The crystal structure described by LiB12CP crystallizes in the orthorhombic Ima2 space group. Li(1) is bonded in a 12-coordinate geometry to one B(1), one B(2), four equivalent B(5), four equivalent B(6), one C(1), and one P(1) atom. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a 7-coordinate geometry to one Li(1), one B(2), one B(4), two equivalent B(5), and two equivalent B(8) atoms. In the second B site, B(2) is bonded in a 7-coordinate geometry to one Li(1), one B(1), one B(3), two equivalent B(6), and two equivalent B(7) atoms. In the third B site, B(3) is bonded in a distorted single-bond geometry to one B(2), two equivalent B(5), and one C(1) atom. In the fourth B site, B(4) is bonded in a 6-coordinate geometry to one B(1), two equivalent B(6), two equivalent B(8), and one P(1) atom. In the fifth B site, B(5) is bonded in a 8-coordinate geometry to two equivalent Li(1), one B(1), one B(3), one B(7), one B(8), and two equivalent B(5) atoms. In the sixth B site, B(6) is bonded in a 8-coordinate geometry to two equivalent Li(1), one B(2), one B(4), one B(7), one B(8), and two equivalent B(6) atoms. In the seventh B site, B(7) is bonded in a single-bond geometry to one B(2), one B(5), one B(6), one B(8), and one C(1) atom. In the eighth B site, B(8) is bonded in a 6-coordinate geometry to one B(1), one B(4), one B(5), one B(6), one B(7), and one P(1) atom. C(1) is bonded in a tetrahedral geometry to one Li(1), one B(3), two equivalent B(7), and one P(1) atom. P(1) is bonded in a 5-coordinate geometry to one Li(1), one B(4), two equivalent B(8), and one C(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiB12PC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.127
_cell_length_b   7.127
_cell_length_c   7.127
_cell_angle_alpha   132.215
_cell_angle_beta   110.337
_cell_angle_gamma   88.885
_symmetry_Int_Tables_number   1
_cell_volume   239.118
_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
  Li  Li0  1  0.065  0.748  0.817  1.0
  Li  Li1  1  0.931  0.248  0.183  1.0
  B  B2  1  0.866  0.832  0.534  1.0
  B  B3  1  0.299  0.332  0.466  1.0
  B  B4  1  0.143  0.166  0.477  1.0
  B  B5  1  0.689  0.666  0.523  1.0
  B  B6  1  0.270  0.090  0.680  1.0
  B  B7  1  0.410  0.590  0.320  1.0
  B  B8  1  0.752  0.912  0.341  1.0
  B  B9  1  0.571  0.412  0.659  1.0
  B  B10  1  0.105  0.780  0.508  1.0
  B  B11  1  0.272  0.597  0.492  1.0
  B  B12  1  0.272  0.280  0.175  1.0
  B  B13  1  0.105  0.097  0.825  1.0
  B  B14  1  0.901  0.223  0.503  1.0
  B  B15  1  0.720  0.398  0.497  1.0
  B  B16  1  0.720  0.723  0.822  1.0
  B  B17  1  0.901  0.898  0.178  1.0
  B  B18  1  0.134  0.825  0.296  1.0
  B  B19  1  0.529  0.839  0.704  1.0
  B  B20  1  0.529  0.325  0.191  1.0
  B  B21  1  0.134  0.339  0.809  1.0
  B  B22  1  0.883  0.162  0.705  1.0
  B  B23  1  0.457  0.178  0.295  1.0
  B  B24  1  0.457  0.662  0.780  1.0
  B  B25  1  0.883  0.678  0.220  1.0
  P  P26  1  0.459  0.828  0.130  1.0
  P  P27  1  0.698  0.328  0.870  1.0
  C  C28  1  0.518  0.145  0.873  1.0
  C  C29  1  0.272  0.645  0.127  1.0
[/CIF]
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