data_[Nb2S2Cl2]
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 [P2_1/m]
_cell_length_a [5.1153]
_cell_length_b [3.3328]
_cell_length_c [8.1389]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.5470]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NbSCl]
_chemical_formula_sum '[Nb2 S2 Cl2]'
_cell_volume [138.6156]
_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  2  0.3086  0.2500  0.4104  1.0
  S  S1  2  0.2154  0.7500  0.6271  1.0
  Cl  Cl2  2  0.2672  0.7500  0.1771  1.0
]