data_[Mn12S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0075]
_cell_length_b [4.0075]
_cell_length_c [39.0249]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [MnS]
_chemical_formula_sum '[Mn12 S12]'
_cell_volume [542.7651]
_cell_formula_units_Z [12]
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  3  0.0000  0.0000  0.4163  1.0
  Mn  Mn1  3  0.0000  0.0000  0.5831  1.0
  Mn  Mn2  3  0.0000  0.0000  0.8331  1.0
  Mn  Mn3  3  0.0000  0.0000  0.9996  1.0
  S  S4  3  0.0000  0.0000  0.0624  1.0
  S  S5  3  0.0000  0.0000  0.4792  1.0
  S  S6  3  0.0000  0.0000  0.6458  1.0
  S  S7  3  0.0000  0.0000  0.8959  1.0
]