data_[Nb6Co2S8]
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 [Pmn2_1]
_cell_length_a [6.6589]
_cell_length_b [6.7335]
_cell_length_c [6.2306]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Nb3CoS4]
_chemical_formula_sum '[Nb6 Co2 S8]'
_cell_volume [279.3662]
_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  0.2439  0.6230  0.4396  1
  Nb  Nb1  2  0.0000  0.2226  0.5683  1
  Co  Co2  2  0.0000  0.7795  0.0621  1
  S  S3  4  0.2350  0.7111  0.8233  1
  S  S4  2  0.0000  0.1053  0.9329  1
  S  S5  2  0.0000  0.8851  0.3955  1
]