data_[Ca4Fe4O8]
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 [P-1]
_cell_length_a [3.0941]
_cell_length_b [8.2064]
_cell_length_c [8.6338]
_cell_angle_alpha [86.3647]
_cell_angle_beta [88.7322]
_cell_angle_gamma [88.0780]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [CaFeO2]
_chemical_formula_sum '[Ca4 Fe4 O8]'
_cell_volume [218.6153]
_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  2  0.2369  0.1849  0.9712  1
  Ca  Ca1  2  0.2718  0.9143  0.6710  1
  Fe  Fe2  2  0.2029  0.4542  0.1907  1
  Fe  Fe3  2  0.2722  0.7463  0.3583  1
  O  O4  2  0.2142  0.1685  0.5118  1
  O  O5  2  0.2442  0.9544  0.1701  1
  O  O6  2  0.2804  0.6910  0.8607  1
  O  O7  2  0.3122  0.3945  0.7683  1
]