data_MoC5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21
_cell_length_b   4.21
_cell_length_c   4.35
_cell_angle_alpha   92.59
_cell_angle_beta   92.59
_cell_angle_gamma   38.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoC5
_chemical_formula_sum   'Mo1 C5'
_cell_volume   48.17
_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
  Mo  Mo5  1  0.88  0.0  0.0  1.0
  C  C0  1  0.56  0.0  0.45  1.0
  C  C1  1  0.34  0.0  0.7  1.0
  C  C2  1  0.5  0.0  0.62  1.0
  C  C3  1  0.77  0.0  0.85  1.0
  C  C4  1  0.96  0.0  0.8  1.0

data_MoC5
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.79
_cell_length_b   4.21
_cell_length_c   4.35
_cell_angle_alpha   92.59
_cell_angle_beta   90.0
_cell_angle_gamma   109.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoC5
_chemical_formula_sum   'Mo1 C5'
_cell_volume   48.17
_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
  Mo  Mo0  1  0.0  0.12  1.0  1.0
  C  C1  1  0.0  0.04  0.2  1.0
  C  C2  1  0.0  0.23  0.15  1.0
  C  C3  1  0.0  0.44  0.55  1.0
  C  C4  1  0.0  0.5  0.38  1.0
  C  C5  1  0.0  0.66  0.3  1.0

Mo C C C C C
MoC5 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one MoC5 cluster. Mo(1) is bonded in a 2-coordinate geometry to one C(4) and one C(5) atom. The Mo(1)-C(4) bond length is 0.80 Å. The Mo(1)-C(5) bond length is 0.96 Å. There are five inequivalent C sites. In the first C site, C(1) is bonded in a distorted single-bond geometry to one C(3) atom. The C(1)-C(3) bond length is 0.80 Å. In the second C site, C(2) is bonded in a distorted single-bond geometry to one C(3) atom. The C(2)-C(3) bond length is 0.79 Å. In the third C site, C(3) is bonded in a distorted trigonal planar geometry to one C(1), one C(2), and one C(4) atom. The C(3)-C(4) bond length is 1.49 Å. In the fourth C site, C(4) is bonded in a 3-coordinate geometry to one Mo(1), one C(3), and one C(5) atom. The C(4)-C(5) bond length is 0.81 Å. In the fifth C site, C(5) is bonded in a 2-coordinate geometry to one Mo(1) and one C(4) atom.