data_[Tl6Ag2I8]
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 [Pmn2_1]
_cell_length_a [9.9421]
_cell_length_b [10.6117]
_cell_length_c [7.0371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Tl3AgI4]
_chemical_formula_sum '[Tl6 Ag2 I8]'
_cell_volume [742.4317]
_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  0.1950  0.3477  0.9285  1.0
  Tl  Tl1  2  0.0000  0.0932  0.4312  1.0
  Ag  Ag2  2  0.0000  0.7934  0.0044  1.0
  I  I3  4  0.2459  0.3274  0.4212  1.0
  I  I4  2  0.0000  0.0605  0.9286  1.0
  I  I5  2  0.0000  0.7654  0.4213  1.0
]