data_[Ca12H12S12O54]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  H  2.2000  0.2500  0.0000
  S  2.5800  1.0000  0.8800
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [16.9648]
_cell_length_b [6.8517]
_cell_length_c [12.0988]
_cell_angle_alpha [90.0000]
_cell_angle_beta [133.0798]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Ca2H2S2O9]
_chemical_formula_sum '[Ca12 H12 S12 O54]'
_cell_volume [1027.1914]
_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
[
  Ca  Ca0  4  0.1090  0.9404  0.4969  1
  Ca  Ca1  4  0.1643  0.2517  0.9047  1
  Ca  Ca2  2  0.0000  0.0250  0.0000  1
  Ca  Ca3  2  0.0000  0.4118  0.5000  1
  H  H4  4  0.0460  0.5295  0.9197  1
  H  H5  4  0.2152  0.5537  0.2571  1
  H  H6  4  0.2366  0.4877  0.2329  1
  S  S7  4  0.0947  0.8178  0.8129  1
  S  S8  4  0.1063  0.3925  0.3376  1
  S  S9  4  0.2463  0.9960  0.2428  1
  O  O10  4  0.0182  0.9577  0.7928  1
  O  O11  4  0.0202  0.3337  0.3322  1
  O  O12  4  0.0414  0.7239  0.6670  1
  O  O13  4  0.0491  0.3880  0.9454  1
  O  O14  4  0.0594  0.3069  0.1722  1
  O  O15  4  0.1139  0.5985  0.3250  1
  O  O16  4  0.1349  0.6714  0.9326  1
  O  O17  4  0.1619  0.9042  0.2307  1
  O  O18  4  0.1813  0.6254  0.6244  1
  O  O19  4  0.1821  0.3450  0.7399  1
  O  O20  4  0.1869  0.1019  0.0970  1
  O  O21  4  0.1921  0.9307  0.8701  1
  O  O22  4  0.2037  0.2802  0.4440  1
  O  O23  2  0.0000  0.0879  0.5000  1
]