data_MoC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoC
_chemical_formula_sum   'Mo2 C2'
_cell_volume   42.36
_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
  Mo  Mo2  1  0.0  0.0  0.86  1.0
  Mo  Mo3  1  0.0  0.0  0.0  1.0
  C  C0  1  0.0  0.69  0.43  1.0
  C  C1  1  0.46  0.84  0.29  1.0

data_MoC
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoC
_chemical_formula_sum   'Mo2 C2'
_cell_volume   42.36
_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
  Mo  Mo0  1  0.0  0.0  0.0  1.0
  Mo  Mo1  1  0.0  0.0  0.86  1.0
  C  C2  1  0.0  0.69  0.43  1.0
  C  C3  1  0.46  0.84  0.29  1.0

Mo Mo C C
Mo Mo C C 0 1 o o + 2 3 o o o 
MoC crystallizes in the triclinic P1 space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted single-bond geometry to one Mo(2) and one C(1) atom. The Mo(1)-Mo(2) bond length is 0.78 Å. The Mo(1)-C(1) bond length is 2.63 Å. In the second Mo site, Mo(2) is bonded in a 1-coordinate geometry to one Mo(1) and three equivalent C(2) atoms. There are a spread of Mo(2)-C(2) bond distances ranging from 2.19-2.72 Å. There are two inequivalent C sites. In the first C site, C(1) is bonded in a 3-coordinate geometry to one Mo(1) and two equivalent C(2) atoms. There is one shorter (1.42 Å) and one longer (2.01 Å) C(1)-C(2) bond length. In the second C site, C(2) is bonded in a 5-coordinate geometry to three equivalent Mo(2) and two equivalent C(1) atoms.