data_[Cr12S18O72]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cr  1.6600  1.4000  0.9400
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [8.0692]
_cell_length_b [8.0692]
_cell_length_c [21.8863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Cr2(SO4)3]
_chemical_formula_sum '[Cr12 S18 O72]'
_cell_volume [1234.1469]
_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
[
  Cr  Cr0  6  0.0000  0.0000  0.3486  1
  Cr  Cr1  6  0.0000  0.0000  0.8575  1
  S  S2  18  0.0017  0.7091  0.7493  1
  O  O3  18  0.0029  0.2088  0.1911  1
  O  O4  18  0.0506  0.8364  0.0868  1
  O  O5  18  0.0919  0.8603  0.7019  1
  O  O6  18  0.0962  0.8643  0.4009  1
]