data_[Sn4Se2S2]
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 [Pmc2_1]
_cell_length_a [4.1067]
_cell_length_b [4.5166]
_cell_length_c [11.5569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Sn2SeS]
_chemical_formula_sum '[Sn4 Se2 S2]'
_cell_volume [214.3622]
_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  0.0000  0.3524  0.6240  1
  Sn  Sn1  2  0.5000  0.1121  0.3825  1
  Se  Se2  2  0.5000  0.2278  0.1439  1
  S  S3  2  0.0000  0.2663  0.8497  1
]