data_[Ca4Al8Si4O24]
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 [Cc]
_cell_length_a [9.7516]
_cell_length_b [8.7187]
_cell_length_c [5.3247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0295]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [CaAl2SiO6]
_chemical_formula_sum '[Ca4 Al8 Si4 O24]'
_cell_volume [435.1139]
_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  0.0100  0.3134  0.7591  1.0
  Al  Al1  4  0.2112  0.4017  0.2915  1.0
  Al  Al2  4  0.4992  0.4097  0.7387  1.0
  Si  Si3  4  0.2853  0.0959  0.7163  1.0
  O  O4  4  0.1105  0.0896  0.6250  1.0
  O  O5  4  0.1342  0.2237  0.1799  1.0
  O  O6  4  0.1354  0.4748  0.5276  1.0
  O  O7  4  0.3454  0.0114  0.4870  1.0
  O  O8  4  0.3673  0.2569  0.7975  1.0
  O  O9  4  0.4015  0.4266  0.3771  1.0
]