data_[Mo18H6C6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mo  2.1600  1.4500  0.7750
  H  2.2000  0.2500  0.0000
  C  2.5500  0.7000  0.3000
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [5.2390]
_cell_length_b [5.2390]
_cell_length_c [14.1236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Mo3HC]
_chemical_formula_sum '[Mo18 H6 C6]'
_cell_volume [335.7176]
_cell_formula_units_Z [6]
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  18  0.0010  0.3317  0.5830  1
  H  H1  6  0.0000  0.0000  0.3505  1
  C  C2  6  0.0000  0.0000  0.1667  1
]