data_[Ca8Fe16O32]
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 [Fd-3m]
_cell_length_a [8.9027]
_cell_length_b [8.9027]
_cell_length_c [8.9027]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [227]
_chemical_formula_structural [Ca(FeO2)2]
_chemical_formula_sum '[Ca8 Fe16 O32]'
_cell_volume [705.6179]
_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  8  0.0000  0.0000  0.5000  1.0
  Fe  Fe1  16  0.1250  0.1250  0.1250  1.0
  O  O2  32  0.1075  0.3925  0.6075  1.0
]