data_[Tl1Ag2Te1I6]
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
  Te  2.1000  1.4000  1.2933
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [7.6401]
_cell_length_b [8.0307]
_cell_length_c [8.2860]
_cell_angle_alpha [93.5027]
_cell_angle_beta [108.4581]
_cell_angle_gamma [112.7295]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [TlAg2TeI6]
_chemical_formula_sum '[Tl1 Ag2 Te1 I6]'
_cell_volume [434.9004]
_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
[
  Tl  Tl0  1  0.0000  0.5000  0.5000  1.0
  Ag  Ag1  2  0.4602  0.6909  0.0970  1.0
  Te  Te2  1  0.0000  0.0000  0.0000  1.0
  I  I3  2  0.1691  0.7617  0.1964  1.0
  I  I4  2  0.1709  0.9594  0.7366  1.0
  I  I5  2  0.4993  0.6161  0.7672  1.0
]