data_[Nb3S1O7]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [6.4649]
_cell_length_b [6.4649]
_cell_length_c [5.3775]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Nb3SO7]
_chemical_formula_sum '[Nb3 S1 O7]'
_cell_volume [194.6380]
_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  0.3442  0.1721  0.2024  1
  S  S1  1  0.0000  0.0000  0.5208  1
  O  O2  3  0.1408  0.2815  0.0389  1
  O  O3  3  0.5195  0.0389  0.3805  1
  O  O4  1  0.6667  0.3333  0.9986  1
]