data_[Tl4Au2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Au  2.5400  1.3500  1.0700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.3503]
_cell_length_b [8.6028]
_cell_length_c [13.3064]
_cell_angle_alpha [90.0000]
_cell_angle_beta [121.5266]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Tl2AuI6]
_chemical_formula_sum '[Tl4 Au2 I12]'
_cell_volume [717.2077]
_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  0.2067  0.0919  0.7596  1.0
  Au  Au1  2  0.5000  0.0000  0.5000  1.0
  I  I2  4  0.1655  0.1773  0.4740  1.0
  I  I3  4  0.2616  0.6985  0.4806  1.0
  I  I4  4  0.3208  0.5005  0.7604  1.0
]