data_[Tl2Au1I4]
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 [P-1]
_cell_length_a [5.4395]
_cell_length_b [7.2273]
_cell_length_c [8.3815]
_cell_angle_alpha [68.0129]
_cell_angle_beta [76.1995]
_cell_angle_gamma [88.7116]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Tl2AuI4]
_chemical_formula_sum '[Tl2 Au1 I4]'
_cell_volume [295.8970]
_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  2  0.2507  0.6923  0.6752  1
  Au  Au1  1  0.0000  0.0000  0.0000  1
  I  I2  2  0.1304  0.2097  0.6425  1
  I  I3  2  0.3175  0.2805  0.0410  1
]