data_[Ca6Al2O8]
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 [Pmn2_1]
_cell_length_a [7.3863]
_cell_length_b [6.4914]
_cell_length_c [5.2627]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Ca3AlO4]
_chemical_formula_sum '[Ca6 Al2 O8]'
_cell_volume [252.3328]
_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  0.2457  0.3371  0.5314  1
  Ca  Ca1  2  0.0000  0.8352  0.5298  1
  Al  Al2  2  0.0000  0.1611  0.9997  1
  O  O3  4  0.2052  0.2938  0.0890  1
  O  O4  2  0.0000  0.1581  0.6581  1
  O  O5  2  0.0000  0.8885  0.0869  1
]