data_[In2Ag16S12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  In  1.7800  1.5500  0.9400
  Ag  1.9300  1.6000  1.0867
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [7.8483]
_cell_length_b [7.6994]
_cell_length_c [10.6559]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [In(Ag4S3)2]
_chemical_formula_sum '[In2 Ag16 S12]'
_cell_volume [643.9091]
_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
[
  In  In0  2  0.0000  0.2496  0.5156  1
  Ag  Ag1  4  0.1976  0.3956  0.8724  1
  Ag  Ag2  4  0.2060  0.9712  0.2647  1
  Ag  Ag3  4  0.2314  0.3396  0.1463  1
  Ag  Ag4  2  0.0000  0.8058  0.4709  1
  Ag  Ag5  2  0.0000  0.8817  0.0282  1
  S  S6  4  0.2385  0.7404  0.8904  1
  S  S7  2  0.0000  0.2168  0.0208  1
  S  S8  2  0.0000  0.4885  0.6732  1
  S  S9  2  0.0000  0.7131  0.2516  1
  S  S10  2  0.0000  0.9940  0.6559  1
]