data_[Ca12S4O24]
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 [Cmc2_1]
_cell_length_a [9.2509]
_cell_length_b [11.1880]
_cell_length_c [5.9084]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca3SO6]
_chemical_formula_sum '[Ca12 S4 O24]'
_cell_volume [611.5190]
_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
[
  Ca  Ca0  8  0.2174  0.0969  0.9794  1.0
  Ca  Ca1  4  0.0000  0.4215  0.9687  1.0
  S  S2  4  0.0000  0.1744  0.5252  1.0
  O  O3  8  0.1320  0.2230  0.4152  1.0
  O  O4  8  0.1626  0.4964  0.2243  1.0
  O  O5  4  0.0000  0.0410  0.5074  1.0
  O  O6  4  0.0000  0.2073  0.7755  1.0
]