data_[Ca3S6O18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [5.6921]
_cell_length_b [5.6921]
_cell_length_c [18.0419]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Ca(SO3)2]
_chemical_formula_sum '[Ca3 S6 O18]'
_cell_volume [506.2368]
_cell_formula_units_Z [3]
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
[
  Ca  Ca0  3  0.0000  0.0000  0.3330  1.0
  S  S1  3  0.0000  0.0000  0.6061  1.0
  S  S2  3  0.0000  0.0000  0.7271  1.0
  O  O3  9  0.1459  0.7640  0.2532  1.0
  O  O4  9  0.1465  0.3818  0.4133  1.0
]