data_[Co2Cu6S6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Co  1.8800  1.3500  0.7683
  Cu  1.9000  1.3500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmc2_1]
_cell_length_a [18.9678]
_cell_length_b [3.9650]
_cell_length_c [11.7673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [26]
_chemical_formula_structural [Co(CuS)3]
_chemical_formula_sum '[Co2 Cu6 S6]'
_cell_volume [884.9982]
_cell_formula_units_Z [2]
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  2  0.5000  0.2434  0.7788  1
  Cu  Cu1  4  0.4294  0.2665  0.1374  1
  Cu  Cu2  2  0.5000  0.2331  0.5553  1
  S  S3  4  0.3954  0.2334  0.6981  1
  S  S4  2  0.5000  0.2664  0.9609  1
]