data_[Nb2Ag1S4]
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 [P3m1]
_cell_length_a [3.3966]
_cell_length_b [3.3966]
_cell_length_c [14.5663]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Nb2AgS4]
_chemical_formula_sum '[Nb2 Ag1 S4]'
_cell_volume [145.5339]
_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  1  0.0000  0.0000  0.2421  1.0
  Nb  Nb1  1  0.6667  0.3333  0.7535  1.0
  Ag  Ag2  1  0.0000  0.0000  0.4785  1.0
  S  S3  1  0.0000  0.0000  0.6459  1.0
  S  S4  1  0.0000  0.0000  0.8573  1.0
  S  S5  1  0.6667  0.3333  0.1383  1.0
  S  S6  1  0.6667  0.3333  0.3504  1.0
]