data_[Tl1Ge1I3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ge  2.0100  1.2500  0.7700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.0228]
_cell_length_b [6.2210]
_cell_length_c [6.2859]
_cell_angle_alpha [81.9576]
_cell_angle_beta [88.2241]
_cell_angle_gamma [88.6058]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [TlGeI3]
_chemical_formula_sum '[Tl1 Ge1 I3]'
_cell_volume [233.0430]
_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  0.9863  0.8972  0.8763  1.0
  Ge  Ge1  1  0.4718  0.4873  0.4854  1.0
  I  I2  1  0.4901  0.5566  0.0433  1.0
  I  I3  1  0.4935  0.0376  0.5466  1.0
  I  I4  1  0.9982  0.5212  0.5386  1.0
]