data_[Mn12H18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [4.6064]
_cell_length_b [4.6064]
_cell_length_c [10.8302]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Mn2H3]
_chemical_formula_sum '[Mn12 H18]'
_cell_volume [199.0138]
_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
[
  Mn  Mn0  12  0.0000  0.0000  0.1265  1.0
  H  H1  18  0.0000  0.2698  0.2500  1.0
]