data_[Y8Se4S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [9.5596]
_cell_length_b [10.1375]
_cell_length_c [6.3119]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.2614]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Y2SeS2]
_chemical_formula_sum '[Y8 Se4 S8]'
_cell_volume [522.8734]
_cell_formula_units_Z [4]
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
[
  Y  Y0  4  0.0000  0.1617  0.2500  1
  Y  Y1  4  0.0000  0.4034  0.7500  1
  Se  Se2  4  0.0000  0.1283  0.7500  1
  S  S3  8  0.1698  0.3884  0.5230  1
]