data_[Mn6S6]
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 [Pm]
_cell_length_a [18.7754]
_cell_length_b [3.1171]
_cell_length_c [18.7754]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [MnS]
_chemical_formula_sum '[Mn6 S6]'
_cell_volume [951.6128]
_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  1  0.3550  0.0000  0.5087  1
  Mn  Mn1  1  0.3633  0.5000  0.3934  1
  Mn  Mn2  1  0.4742  0.5000  0.5673  1
  Mn  Mn3  1  0.5212  0.5000  0.4086  1
  Mn  Mn4  1  0.6385  0.5000  0.6195  1
  Mn  Mn5  1  0.6742  0.5000  0.5099  1
  S  S6  1  0.2679  0.0000  0.3773  1
  S  S7  1  0.3701  0.5000  0.5978  1
  S  S8  1  0.4154  0.0000  0.3375  1
  S  S9  1  0.5739  0.0000  0.6578  1
  S  S10  1  0.6163  0.0000  0.4077  1
  S  S11  1  0.7301  0.0000  0.6145  1
]