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 [7.6739]
_cell_length_b [7.8281]
_cell_length_c [8.5020]
_cell_angle_alpha [69.2221]
_cell_angle_beta [67.3073]
_cell_angle_gamma [62.5356]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KTl(AgI3)2]
_chemical_formula_sum '[K1 Tl1 Ag2 I6]'
_cell_volume [408.2200]
_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  0.2429  0.2790  1.0
  Tl  Tl1  1  0.7332  0.8985  0.6916  1.0
  Ag  Ag2  1  0.4841  0.5458  0.4829  1.0
  Ag  Ag3  1  0.9939  0.0385  0.9836  1.0
  I  I4  1  0.1826  0.7260  0.3136  1.0
  I  I5  1  0.2327  0.2564  0.8492  1.0
  I  I6  1  0.2956  0.8378  0.6708  1.0
  I  I7  1  0.6758  0.2592  0.2878  1.0
  I  I8  1  0.7547  0.8213  0.1178  1.0
  I  I9  1  0.7784  0.3584  0.6622  1.0
]