data_[Mo6C4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.0684]
_cell_length_b [3.0684]
_cell_length_c [14.5566]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Mo3C2]
_chemical_formula_sum '[Mo6 C4]'
_cell_volume [118.6904]
_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  2  0.0000  0.0000  0.2463  1
  Mo  Mo1  2  0.3333  0.6667  0.4073  1
  Mo  Mo2  2  0.3333  0.6667  0.0829  1
  C  C3  2  0.3333  0.6667  0.6807  1
  C  C4  1  0.0000  0.0000  0.0000  1
  C  C5  1  0.0000  0.0000  0.5000  1
]