data_[Nb4Ag4S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Ag  1.9300  1.6000  1.0867
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.3986]
_cell_length_b [14.3122]
_cell_length_c [7.7975]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [NbAgS3]
_chemical_formula_sum '[Nb4 Ag4 S12]'
_cell_volume [379.2762]
_cell_formula_units_Z [4]
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  4  0.0000  0.2630  0.7500  1.0
  Ag  Ag1  4  0.0000  0.0000  0.0000  1.0
  S  S2  8  0.0000  0.3259  0.0698  1.0
  S  S3  4  0.0000  0.1028  0.2500  1.0
]