data_MoC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75
_cell_length_b   6.75
_cell_length_c   2.74
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   154.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MoC2
_chemical_formula_sum   'Mo2 C4'
_cell_volume   53.93
_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  Mo4  1  0.49  0.89  0.05  1.0
  Mo  Mo5  1  0.49  0.11  0.68  1.0
  C  C0  1  0.49  0.73  0.05  1.0
  C  C1  1  0.49  0.41  0.05  1.0
  C  C2  1  0.49  0.27  0.68  1.0
  C  C3  1  0.49  0.59  0.68  1.0

data_MoC2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.74
_cell_length_b   2.99
_cell_length_c   6.75
_cell_angle_alpha   102.78
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   MoC2
_chemical_formula_sum   'Mo2 C4'
_cell_volume   53.93
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.32  0.89  0.89  1.0
  C  C1  2  0.32  0.41  0.41  1.0
  C  C2  2  0.32  0.73  0.73  1.0

Mo Mo C C C C
Mo Mo C C C C 0 2 o o o 1 4 o o o 2 5 o o - 3 5 o o - 3 4 o o - 