data_[Ag6S2I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ag  1.9300  1.6000  1.0867
  S  2.5800  1.0000  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.9332]
_cell_length_b [6.9382]
_cell_length_c [6.9920]
_cell_angle_alpha [118.7774]
_cell_angle_beta [118.3576]
_cell_angle_gamma [91.8960]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Ag3SI]
_chemical_formula_sum '[Ag6 S2 I2]'
_cell_volume [244.0308]
_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
[
  Ag  Ag0  1  0.0689  0.4527  0.0169  1.0
  Ag  Ag1  1  0.4188  0.9292  0.3530  1.0
  Ag  Ag2  1  0.4550  0.0711  0.0192  1.0
  Ag  Ag3  1  0.5688  0.5612  0.6224  1.0
  Ag  Ag4  1  0.9301  0.4310  0.3641  1.0
  Ag  Ag5  1  0.9587  0.9493  0.4056  1.0
  S  S6  1  0.2622  0.7584  0.5241  1.0
  S  S7  1  0.7632  0.2522  0.5207  1.0
  I  I8  1  0.4931  0.4926  0.9831  1.0
  I  I9  1  0.9934  0.9937  0.9849  1.0
]