data_[Sn6Se4S2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.4885]
_cell_length_b [5.1534]
_cell_length_c [20.3726]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Sn3Se2S]
_chemical_formula_sum '[Sn6 Se4 S2]'
_cell_volume [891.1936]
_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
[
  Sn  Sn0  2  0.0870  0.5000  0.5968  1
  Sn  Sn1  2  0.1325  0.0000  0.4031  1
  Sn  Sn2  2  0.3600  0.5000  0.4926  1
  Se  Se3  2  0.1857  0.5000  0.3671  1
  Se  Se4  2  0.4577  0.5000  0.6308  1
  S  S5  2  0.3037  0.0000  0.5096  1
]