data_[Ca4Al8Si16O66]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Si  1.9000  1.1000  0.5400
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.9767]
_cell_length_b [13.3085]
_cell_length_c [7.4643]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.1329]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Al4Si8O33]
_chemical_formula_sum '[Ca4 Al8 Si16 O66]'
_cell_volume [1396.8515]
_cell_formula_units_Z [2]
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  0.2478  0.0000  0.2825  1
  Al  Al1  8  0.1293  0.3065  0.7329  1
  Si  Si2  8  0.0770  0.3829  0.3150  1
  Si  Si3  8  0.2390  0.3831  0.1522  1
  O  O4  8  0.0143  0.3117  0.7339  1
  O  O5  8  0.1392  0.1225  0.3690  1
  O  O6  8  0.1417  0.3812  0.5445  1
  O  O7  8  0.1456  0.3449  0.1982  1
  O  O8  8  0.1684  0.1827  0.7319  1
  O  O9  8  0.2156  0.3764  0.9209  1
  O  O10  4  0.0000  0.0792  0.0000  1
  O  O11  4  0.0458  0.5000  0.2576  1
  O  O12  4  0.0614  0.0000  0.9629  1
  O  O13  4  0.2367  0.0000  0.7788  1
  O  O14  2  0.0000  0.0000  0.5000  1
]