data_[Co6Ni18S36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Co  1.8800  1.3500  0.7683
  Ni  1.9100  1.3500  0.7400
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [9.5553]
_cell_length_b [9.5553]
_cell_length_c [11.7319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Co(NiS2)3]
_chemical_formula_sum '[Co6 Ni18 S36]'
_cell_volume [927.6640]
_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  3  0.0000  0.0000  0.0000  1
  Co  Co1  3  0.0000  0.0000  0.5000  1
  Ni  Ni2  18  0.0420  0.7879  0.7088  1
  S  S3  18  0.0271  0.8379  0.3733  1
  S  S4  18  0.0313  0.8168  0.9014  1
]