data_NbS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   3.36
_cell_length_c   13.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbS2
_chemical_formula_sum   'Nb2 S4'
_cell_volume   129.75
_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  1  0.0  0.0  0.31  1.0
  Nb  Nb1  1  0.0  0.0  0.94  1.0
  S  S2  1  0.0  0.94  0.88  1.0
  S  S3  1  0.68  0.97  0.37  1.0
  S  S4  1  0.68  0.97  0.5  1.0
  S  S5  1  0.0  0.94  0.75  1.0

data_NbS2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   3.36
_cell_length_c   13.25
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbS2
_chemical_formula_sum   'Nb2 S4'
_cell_volume   129.75
_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  1  0.0  0.0  0.31  1.0
  Nb  Nb1  1  0.0  0.0  0.94  1.0
  S  S2  1  0.0  0.94  0.75  1.0
  S  S3  1  0.0  0.94  0.88  1.0
  S  S4  1  0.68  0.97  0.37  1.0
  S  S5  1  0.68  0.97  0.5  1.0

Nb Nb S S S S