data_[Mn6S12]
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 [C2/m]
_cell_length_a [17.2467]
_cell_length_b [3.3239]
_cell_length_c [4.9049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.5055]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [MnS2]
_chemical_formula_sum '[Mn6 S12]'
_cell_volume [281.1690]
_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  4  0.1623  0.5000  0.0146  1.0
  Mn  Mn1  2  0.0000  0.0000  0.5000  1.0
  S  S2  4  0.0431  0.5000  0.7883  1.0
  S  S3  4  0.1167  0.0000  0.2935  1.0
  S  S4  4  0.2168  0.0000  0.7546  1.0
]