data_[Mn6Se6S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Mn  1.5500  1.4000  0.6483
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pc]
_cell_length_a [6.7633]
_cell_length_b [21.4853]
_cell_length_c [6.1844]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2625]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [7]
_chemical_formula_structural [Mn3Se3S]
_chemical_formula_sum '[Mn6 Se6 S2]'
_cell_volume [848.3557]
_cell_formula_units_Z [2]
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  2  0.3391  0.0632  0.3151  1
  Mn  Mn1  2  0.5940  0.0617  0.0427  1
  Mn  Mn2  2  0.9720  0.0041  0.5455  1
  Se  Se3  2  0.5117  0.1509  0.2338  1
  Se  Se4  2  0.6843  0.0537  0.6766  1
  Se  Se5  2  0.9676  0.0934  0.2830  1
  S  S6  2  0.2381  0.0374  0.9033  1
]