data_TiMoC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   3.83
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiMoC2
_chemical_formula_sum   'Ti1 Mo1 C2'
_cell_volume   39.72
_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  Ti3  1  0.0  0.0  0.0  1.0
  Mo  Mo2  1  0.71  0.71  0.71  1.0
  C  C0  1  0.06  0.06  0.06  1.0
  C  C1  1  0.35  0.35  0.35  1.0

data_TiMoC2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   9.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   TiMoC2
_chemical_formula_sum   'Ti3 Mo3 C6'
_cell_volume   119.16
_cell_formula_units_Z   3
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  3  0.0  0.0  0.0  1.0
  Mo  Mo1  3  0.0  0.0  0.29  1.0
  C  C2  3  0.0  0.0  0.65  1.0
  C  C3  3  0.0  0.0  0.94  1.0

Ti Mo C C
TiMoCC crystallizes in the trigonal R3m space group. Ti(1) is bonded in a single-bond geometry to four equivalent Mo(1), one C(1), and three equivalent C(2) atoms. There are three shorter (2.25 Å) and one longer (2.74 Å) Ti(1)-Mo(1) bond length. The Ti(1)-C(1) bond length is 0.58 Å. All Ti(1)-C(2) bond lengths are 2.22 Å. Mo(1) is bonded in a distorted q6 geometry to four equivalent Ti(1), three equivalent C(1), and three equivalent C(2) atoms. All Mo(1)-C(1) bond lengths are 2.22 Å. All Mo(1)-C(2) bond lengths are 2.22 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a single-bond geometry to one Ti(1) and three equivalent Mo(1) atoms. In the second C site, C(2) is bonded in a hexagonal planar geometry to three equivalent Ti(1) and three equivalent Mo(1) atoms.