data_[Tl8In6Ag2I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  In  1.7800  1.5500  0.9400
  Ag  1.9300  1.6000  1.0867
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [17.1114]
_cell_length_b [9.8316]
_cell_length_c [9.8393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.0779]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl4In3AgI8]
_chemical_formula_sum '[Tl8 In6 Ag2 I16]'
_cell_volume [1354.6321]
_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
[
  Tl  Tl0  4  0.2500  0.2500  0.5000  1.0
  Tl  Tl1  2  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  2  0.0000  0.5000  0.0000  1.0
  In  In3  4  0.2500  0.2500  0.0000  1.0
  In  In4  2  0.0000  0.5000  0.5000  1.0
  Ag  Ag5  2  0.0000  0.0000  0.5000  1.0
  I  I6  8  0.0010  0.2266  0.7256  1.0
  I  I7  4  0.2459  0.0000  0.7482  1.0
  I  I8  4  0.2487  0.5000  0.7513  1.0
]