data_[Nb6Co2S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Co  1.8800  1.3500  0.7683
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P6_322]
_cell_length_a [5.8161]
_cell_length_b [5.8161]
_cell_length_c [11.8120]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [182]
_chemical_formula_structural [Nb3CoS6]
_chemical_formula_sum '[Nb6 Co2 S12]'
_cell_volume [346.0284]
_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
[
  Nb  Nb0  4  0.3333  0.6667  0.0028  1.0
  Nb  Nb1  2  0.0000  0.0000  0.0000  1.0
  Co  Co2  2  0.3333  0.6667  0.7500  1.0
  S  S3  12  0.0027  0.3347  0.8671  1.0
]