data_[Ca4S4O24]
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 [P2_1/c]
_cell_length_a [5.7350]
_cell_length_b [18.2282]
_cell_length_c [6.7155]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.9960]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaSO6]
_chemical_formula_sum '[Ca4 S4 O24]'
_cell_volume [588.8017]
_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  4  0.2477  0.6929  0.9945  1
  S  S1  4  0.2516  0.1754  0.0053  1
  O  O2  4  0.0045  0.2243  0.9309  1
  O  O3  4  0.0576  0.5219  0.0829  1
  O  O4  4  0.1736  0.1308  0.7942  1
  O  O5  4  0.3268  0.1321  0.2187  1
  O  O6  4  0.4422  0.5213  0.9153  1
  O  O7  4  0.4978  0.7227  0.4216  1
]