data_[Nb2As2S8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  As  2.1800  1.1500  0.6600
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [13.1149]
_cell_length_b [3.4814]
_cell_length_c [18.5568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [NbAsS4]
_chemical_formula_sum '[Nb2 As2 S8]'
_cell_volume [847.2804]
_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  0.3711  0.2500  0.4730  1
  As  As1  2  0.1319  0.7500  0.5076  1
  S  S2  2  0.0641  0.2500  0.5783  1
  S  S3  2  0.2322  0.2500  0.4042  1
  S  S4  2  0.2989  0.7500  0.5590  1
  S  S5  2  0.4787  0.7500  0.4199  1
]