data_[K1Tl1Ag2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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 [P1]
_cell_length_a [7.6452]
_cell_length_b [7.7960]
_cell_length_c [8.4616]
_cell_angle_alpha [69.0288]
_cell_angle_beta [67.1911]
_cell_angle_gamma [62.6469]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KTl(AgI3)2]
_chemical_formula_sum '[K1 Tl1 Ag2 I6]'
_cell_volume [402.8335]
_cell_formula_units_Z [1]
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
[
  K  K0  1  0.2074  0.2432  0.2790  1
  Tl  Tl1  1  0.7335  0.8981  0.6914  1
  Ag  Ag2  1  0.4842  0.5458  0.4829  1
  Ag  Ag3  1  0.9940  0.0384  0.9837  1
  I  I4  1  0.1821  0.7266  0.3128  1
  I  I5  1  0.2331  0.2571  0.8487  1
  I  I6  1  0.2955  0.8381  0.6711  1
  I  I7  1  0.6757  0.2592  0.2872  1
  I  I8  1  0.7543  0.8206  0.1185  1
  I  I9  1  0.7788  0.3578  0.6631  1
]