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 [Pmma]
_cell_length_a [8.3290]
_cell_length_b [3.2648]
_cell_length_c [22.4273]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [MnS]
_chemical_formula_sum '[Mn6 S6]'
_cell_volume [609.8569]
_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  0.0475  0.5000  0.4249  1
  Mn  Mn1  2  0.2500  0.5000  0.3344  1
  S  S2  4  0.0492  0.0000  0.3435  1
  S  S3  2  0.0000  0.0000  0.5000  1
]