data_[Nb3S1Cl7]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [6.9005]
_cell_length_b [6.9005]
_cell_length_c [6.7706]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Nb3SCl7]
_chemical_formula_sum '[Nb3 S1 Cl7]'
_cell_volume [279.1979]
_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  0.0562  0.5281  0.7783  1.0
  S  S1  1  0.3333  0.6667  0.5199  1.0
  Cl  Cl2  3  0.1672  0.3344  0.0129  1.0
  Cl  Cl3  3  0.3334  0.1667  0.5814  1.0
  Cl  Cl4  1  0.6667  0.3333  0.9773  1.0
]