data_[Co6S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Co  1.8800  1.3500  0.7683
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.8864]
_cell_length_b [3.3742]
_cell_length_c [4.5286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.1829]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CoS2]
_chemical_formula_sum '[Co6 S12]'
_cell_volume [258.0259]
_cell_formula_units_Z [6]
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  4  0.1581  0.5000  0.0202  1.0
  Co  Co1  2  0.0000  0.0000  0.5000  1.0
  S  S2  4  0.0409  0.5000  0.8018  1.0
  S  S3  4  0.1214  0.0000  0.3057  1.0
  S  S4  4  0.2150  0.0000  0.7664  1.0
]