data_[Nb12Co4S24]
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 [Cmc2_1]
_cell_length_a [9.8349]
_cell_length_b [12.0967]
_cell_length_c [5.8806]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Nb3CoS6]
_chemical_formula_sum '[Nb12 Co4 S24]'
_cell_volume [699.6079]
_cell_formula_units_Z [4]
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  8  0.1489  0.1158  0.4571  1
  Nb  Nb1  4  0.0000  0.3986  0.3621  1
  Co  Co2  4  0.0000  0.2117  0.0997  1
  S  S3  8  0.1662  0.4695  0.6607  1
  S  S4  8  0.1853  0.2833  0.2198  1
  S  S5  4  0.0000  0.0341  0.1507  1
  S  S6  4  0.0000  0.2293  0.6976  1
]