data_[K8Ca8S12O48]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  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_13]
_cell_length_a [10.6413]
_cell_length_b [10.6413]
_cell_length_c [10.6413]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [198]
_chemical_formula_structural [K2Ca2(SO4)3]
_chemical_formula_sum '[K8 Ca8 S12 O48]'
_cell_volume [1205.0085]
_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
[
  K  K0  4  0.0555  0.0555  0.0555  1
  K  K1  4  0.1855  0.3145  0.6855  1
  Ca  Ca2  4  0.0891  0.9109  0.4109  1
  Ca  Ca3  4  0.1707  0.6707  0.8293  1
  S  S4  12  0.0088  0.2286  0.3745  1
  O  O5  12  0.0169  0.1013  0.3161  1
  O  O6  12  0.0199  0.0825  0.7260  1
  O  O7  12  0.0375  0.8213  0.2193  1
  O  O8  12  0.0785  0.8652  0.7679  1
]