data_[Co6S6]
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 [Pmma]
_cell_length_a [6.7899]
_cell_length_b [2.8870]
_cell_length_c [21.4752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [CoS]
_chemical_formula_sum '[Co6 S6]'
_cell_volume [420.9608]
_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  0.0651  0.0000  0.5738  1
  Co  Co1  2  0.2500  0.0000  0.3659  1
  S  S2  4  0.0086  0.5000  0.3492  1
  S  S3  2  0.0000  0.5000  0.5000  1
]