data_[Ti4Au2I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Au  2.5400  1.3500  1.0700
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.6852]
_cell_length_b [9.6435]
_cell_length_c [8.0050]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.6306]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ti2AuI8]
_chemical_formula_sum '[Ti4 Au2 I16]'
_cell_volume [1133.5665]
_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
[
  Ti  Ti0  4  0.1811  0.0000  0.1848  1.0
  Au  Au1  2  0.0000  0.0000  0.0000  1.0
  I  I2  8  0.1225  0.2225  0.3248  1.0
  I  I3  4  0.1429  0.5000  0.8067  1.0
  I  I4  4  0.1559  0.0000  0.8490  1.0
]