data_[Ca16Fe16O40]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Fe  1.8300  1.4000  0.8525
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Fmmm]
_cell_length_a [7.8887]
_cell_length_b [8.0155]
_cell_length_c [14.8370]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Ca2Fe2O5]
_chemical_formula_sum '[Ca16 Fe16 O40]'
_cell_volume [938.1718]
_cell_formula_units_Z [8]
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  16  0.0000  0.2203  0.1436  1.0
  Fe  Fe1  8  0.1826  0.0000  0.5000  1.0
  Fe  Fe2  8  0.2500  0.0000  0.2500  1.0
  O  O3  16  0.1981  0.0000  0.8910  1.0
  O  O4  8  0.0000  0.0000  0.2713  1.0
  O  O5  8  0.0000  0.1680  0.5000  1.0
  O  O6  8  0.2500  0.2500  0.2500  1.0
]