data_[Tl8Ag4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ag  1.9300  1.6000  1.0867
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [15.9008]
_cell_length_b [10.2149]
_cell_length_c [7.1280]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Tl2AgI3]
_chemical_formula_sum '[Tl8 Ag4 I12]'
_cell_volume [1157.7694]
_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
[
  Tl  Tl0  8  0.1603  0.3363  0.5154  1.0
  Ag  Ag1  4  0.0000  0.1589  0.9343  1.0
  I  I2  8  0.1462  0.3150  0.0220  1.0
  I  I3  4  0.0000  0.1146  0.5330  1.0
]