data_[Te4Au12I36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Te  2.1000  1.4000  1.2933
  Au  2.5400  1.3500  1.0700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Cc]
_cell_length_a [22.8710]
_cell_length_b [9.6146]
_cell_length_c [13.1752]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.8526]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [Te(AuI3)3]
_chemical_formula_sum '[Te4 Au12 I36]'
_cell_volume [2377.4845]
_cell_formula_units_Z [4]
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
[
  Te  Te0  4  0.2495  0.7367  0.4985  1
  Au  Au1  4  0.0041  0.3549  0.2390  1
  Au  Au2  4  0.1988  0.1386  0.3040  1
  Au  Au3  4  0.3940  0.2454  0.8787  1
  I  I4  4  0.0233  0.3263  0.4564  1
  I  I5  4  0.1074  0.4074  0.8296  1
  I  I6  4  0.1509  0.0045  0.4116  1
  I  I7  4  0.2486  0.3148  0.2247  1
  I  I8  4  0.2562  0.2399  0.7718  1
  I  I9  4  0.3221  0.4789  0.5680  1
  I  I10  4  0.3786  0.0871  0.1378  1
  I  I11  4  0.4684  0.4937  0.4782  1
  I  I12  4  0.4805  0.1989  0.5238  1
]