data_[Ca2Al4O8]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [5.6111]
_cell_length_b [3.8072]
_cell_length_c [7.1123]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.1226]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaAl2O4]
_chemical_formula_sum '[Ca2 Al4 O8]'
_cell_volume [149.0813]
_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  2  0.2683  0.7500  0.5720  1.0
  Al  Al1  2  0.1527  0.7500  0.1290  1.0
  Al  Al2  2  0.3449  0.2500  0.8876  1.0
  O  O3  2  0.0586  0.2500  0.6926  1.0
  O  O4  2  0.1413  0.2500  0.0712  1.0
  O  O5  2  0.3573  0.7500  0.9255  1.0
  O  O6  2  0.4557  0.7500  0.3033  1.0
]