data_Mo2C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.19
_cell_length_b   10.19
_cell_length_c   10.19
_cell_angle_alpha   164.48
_cell_angle_beta   164.48
_cell_angle_gamma   22.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2C
_chemical_formula_sum   'Mo4 C2'
_cell_volume   75.65
_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  0.38  0.0  0.27  1.0
  Mo  Mo3  1  0.0  0.0  0.72  1.0
  Mo  Mo4  1  0.38  0.0  0.72  1.0
  Mo  Mo5  1  0.0  0.0  0.27  1.0
  C  C0  1  0.0  0.38  1.0  1.0
  C  C1  1  0.0  0.0  0.0  1.0

data_Mo2C
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.75
_cell_length_b   2.75
_cell_length_c   10.19
_cell_angle_alpha   97.76
_cell_angle_beta   97.76
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo2C
_chemical_formula_sum   'Mo4 C2'
_cell_volume   75.65
_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  0.27  0.27  0.27  1.0
  Mo  Mo1  1  0.27  0.9  0.9  1.0
  Mo  Mo2  1  0.72  0.72  0.72  1.0
  Mo  Mo3  1  0.72  0.35  0.35  1.0
  C  C4  1  0.0  0.0  0.0  1.0
  C  C5  1  0.62  1.0  0.62  1.0

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