data_[Ti6Zn6S18O72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Zn  1.6500  1.3500  0.8800
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3c]
_cell_length_a [8.6231]
_cell_length_b [8.6231]
_cell_length_c [22.3040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [161]
_chemical_formula_structural [TiZn(SO4)3]
_chemical_formula_sum '[Ti6 Zn6 S18 O72]'
_cell_volume [1436.2773]
_cell_formula_units_Z [6]
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  6  0.0000  0.0000  0.1431  1
  Zn  Zn1  6  0.0000  0.0000  0.3539  1
  S  S2  18  0.0451  0.3778  0.9173  1
  O  O3  18  0.0165  0.1991  0.9074  1
  O  O4  18  0.0350  0.2054  0.1964  1
  O  O5  18  0.1516  0.4561  0.9709  1
  O  O6  18  0.1686  0.6987  0.7590  1
]