data_[In4Ag12S12]
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 [P2_1/c]
_cell_length_a [6.7363]
_cell_length_b [6.8691]
_cell_length_c [14.3126]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.6098]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [In(AgS)3]
_chemical_formula_sum '[In4 Ag12 S12]'
_cell_volume [661.5905]
_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
[
  In  In0  4  0.1659  0.1107  0.4251  1
  Ag  Ag1  4  0.0071  0.5022  0.3102  1
  Ag  Ag2  4  0.3274  0.2124  0.6984  1
  Ag  Ag3  4  0.3513  0.6059  0.5897  1
  S  S4  4  0.2117  0.5448  0.0845  1
  S  S5  4  0.2730  0.0451  0.9261  1
  S  S6  4  0.3049  0.5336  0.7812  1
]