data_[Co8Se8S4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Co  1.8800  1.3500  0.7683
  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 [5.7390]
_cell_length_b [10.9299]
_cell_length_c [5.7076]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.7294]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Co2Se2S]
_chemical_formula_sum '[Co8 Se8 S4]'
_cell_volume [342.8667]
_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
[
  Co  Co0  8  0.2257  0.0935  0.0140  1
  Se  Se1  4  0.0000  0.2526  0.7500  1
  Se  Se2  4  0.0000  0.4446  0.2500  1
  S  S3  4  0.0000  0.0405  0.2500  1
]