data_Ti6C7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.96
_cell_length_b   8.96
_cell_length_c   8.96
_cell_angle_alpha   27.91
_cell_angle_beta   27.91
_cell_angle_gamma   27.91
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti6C7
_chemical_formula_sum   'Ti6 C7'
_cell_volume   139.17
_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
  Ti  Ti7  1  0.0  0.0  0.31  1.0
  Ti  Ti8  1  0.0  0.0  0.5  1.0
  Ti  Ti9  1  0.0  0.0  0.68  1.0
  Ti  Ti10  1  0.0  0.0  0.14  1.0
  Ti  Ti11  1  0.0  0.0  0.57  1.0
  Ti  Ti12  1  0.0  0.0  0.24  1.0
  C  C0  1  0.0  0.61  0.74  1.0
  C  C1  1  0.39  0.2  0.74  1.0
  C  C2  1  0.61  0.2  0.74  1.0
  C  C3  1  0.0  0.39  0.08  1.0
  C  C4  1  0.39  0.8  0.08  1.0
  C  C5  1  0.61  0.8  0.08  1.0
  C  C6  1  0.0  0.0  0.0  1.0

data_Ti6C7
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.32
_cell_length_b   4.32
_cell_length_c   8.96
_cell_angle_alpha   76.04
_cell_angle_beta   76.04
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti6C7
_chemical_formula_sum   'Ti6 C7'
_cell_volume   139.17
_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
  Ti  Ti0  1  0.0  0.32  0.68  1.0
  Ti  Ti1  1  0.0  0.43  0.57  1.0
  Ti  Ti2  1  0.0  0.5  0.5  1.0
  Ti  Ti3  1  0.0  0.69  0.31  1.0
  Ti  Ti4  1  0.0  0.76  0.24  1.0
  Ti  Ti5  1  0.0  0.86  0.14  1.0
  C  C6  1  0.0  0.0  0.0  1.0
  C  C7  1  0.2  0.92  0.49  1.0
  C  C8  1  0.2  0.92  0.27  1.0
  C  C9  1  0.39  0.26  0.35  1.0
  C  C10  1  0.61  0.92  0.47  1.0
  C  C11  1  0.8  0.26  0.33  1.0
  C  C12  1  0.8  0.26  0.54  1.0

Ti Ti Ti Ti Ti Ti C C C C C C C
Ti Ti Ti Ti Ti Ti C C C C C C C 0 5 o o o 0 6 o - o 0 9 o o o 0 10 o - o 1 4 o o o 1 6 o - o 1 8 - o o 1 9 o o o 2 4 o o o 2 8 - o o 3 5 o o o 3 10 o - o 3 12 o o o 4 8 - o o 5 10 o - o 6 9 o o + 6 7 o o o 6 11 - o + 7 10 o - + 7 9 o o + 7 8 o o o 8 11 o - + 9 11 - o o 10 11 o o o 
Ti6C7 crystallizes in the triclinic P1 space group. There are six inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 4-coordinate geometry to one Ti(6); one C(2); one C(5); and two equivalent C(1,4) atoms. The Ti(1)-Ti(6) bond length is 0.62 Å. The Ti(1)-C(2) bond length is 2.35 Å. The Ti(1)-C(5) bond length is 1.55 Å. There is one shorter (1.80 Å) and one longer (1.93 Å) Ti(1)-C(1,4) bond length. In the second Ti site, Ti(2) is bonded in a 4-coordinate geometry to one Ti(5); one C(3); one C(6); and two equivalent C(1,4) atoms. The Ti(2)-Ti(5) bond length is 0.62 Å. The Ti(2)-C(3) bond length is 1.55 Å. The Ti(2)-C(6) bond length is 2.35 Å. There is one shorter (1.80 Å) and one longer (1.93 Å) Ti(2)-C(1,4) bond length. In the third Ti site, Ti(3) is bonded in a 3-coordinate geometry to one Ti(5), one C(3), and one C(7) atom. The Ti(3)-Ti(5) bond length is 0.95 Å. The Ti(3)-C(3) bond length is 1.79 Å. The Ti(3)-C(7) bond length is 2.87 Å. In the fourth Ti site, Ti(4) is bonded in a 2-coordinate geometry to one Ti(6) and one C(7) atom. The Ti(4)-Ti(6) bond length is 0.95 Å. The Ti(4)-C(7) bond length is 1.21 Å. In the fifth Ti site, Ti(5) is bonded in a distorted T-shaped geometry to one Ti(2), one Ti(3), and one C(3) atom. The Ti(5)-C(3) bond length is 1.46 Å. In the sixth Ti site, Ti(6) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(4), and one C(5) atom. The Ti(6)-C(5) bond length is 1.46 Å. There are six inequivalent C sites. In the first C site, C(1,4) is bonded in a 4-coordinate geometry to one Ti(1); one Ti(2); one C(1,4); and one C(2) atom. The C(1,4)-C(1,4) bond length is 1.60 Å. The C(1,4)-C(2) bond length is 1.75 Å. In the second C site, C(2) is bonded in a 4-coordinate geometry to one Ti(1); one C(1,4); one C(3); and one C(5) atom. The C(2)-C(3) bond length is 1.92 Å. The C(2)-C(5) bond length is 1.64 Å. In the third C site, C(3) is bonded in a 2-coordinate geometry to one Ti(2), one Ti(3), one Ti(5), one C(2), and one C(6) atom. The C(3)-C(6) bond length is 1.64 Å. In the fourth C site, C(5) is bonded in a 2-coordinate geometry to one Ti(1), one Ti(6), one C(2), and one C(6) atom. The C(5)-C(6) bond length is 1.92 Å. In the fifth C site, C(6) is bonded in a 4-coordinate geometry to one Ti(2); one C(1,4); one C(3); and one C(5) atom. The C(6)-C(1,4) bond length is 1.75 Å. In the sixth C site, C(7) is bonded in a distorted single-bond geometry to one Ti(3) and one Ti(4) atom.