data_[Nb7S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [6.7914]
_cell_length_b [6.7914]
_cell_length_c [6.4189]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Nb7S8]
_chemical_formula_sum '[Nb7 S8]'
_cell_volume [256.3964]
_cell_formula_units_Z [1]
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  3  0.0466  0.5233  0.5008  1.0
  Nb  Nb1  3  0.5235  0.0469  0.9983  1.0
  Nb  Nb2  1  0.0000  0.0000  0.4951  1.0
  S  S3  3  0.1630  0.3259  0.2344  1.0
  S  S4  3  0.3244  0.1622  0.7434  1.0
  S  S5  1  0.3333  0.6667  0.7882  1.0
  S  S6  1  0.6667  0.3333  0.2865  1.0
]