data_[Nb12Ag3S24]
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 [R3m]
_cell_length_a [3.3740]
_cell_length_b [3.3740]
_cell_length_c [80.7477]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Nb4AgS8]
_chemical_formula_sum '[Nb12 Ag3 S24]'
_cell_volume [796.0521]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0375  1.0
  Nb  Nb1  3  0.0000  0.0000  0.4632  1.0
  Nb  Nb2  3  0.0000  0.0000  0.5428  1.0
  Nb  Nb3  3  0.0000  0.0000  0.9588  1.0
  Ag  Ag4  3  0.0000  0.0000  0.4203  1.0
  S  S5  3  0.0000  0.0000  0.1103  1.0
  S  S6  3  0.0000  0.0000  0.1488  1.0
  S  S7  3  0.0000  0.0000  0.3519  1.0
  S  S8  3  0.0000  0.0000  0.3902  1.0
  S  S9  3  0.0000  0.0000  0.6062  1.0
  S  S10  3  0.0000  0.0000  0.6448  1.0
  S  S11  3  0.0000  0.0000  0.8568  1.0
  S  S12  3  0.0000  0.0000  0.8954  1.0
]