data_[Ag4Sn4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ag  1.9300  1.6000  1.0867
  Sn  1.9600  1.4500  0.8300
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [4.4325]
_cell_length_b [23.1257]
_cell_length_c [7.8507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [AgSnI3]
_chemical_formula_sum '[Ag4 Sn4 I12]'
_cell_volume [804.7474]
_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
[
  Ag  Ag0  4  0.0000  0.3289  0.0736  1.0
  Sn  Sn1  4  0.0000  0.1549  0.9942  1.0
  I  I2  4  0.0000  0.0946  0.6483  1.0
  I  I3  4  0.0000  0.2414  0.3515  1.0
  I  I4  4  0.0000  0.4212  0.6383  1.0
]