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 [P2_1/c]
_cell_length_a [6.9331]
_cell_length_b [5.9510]
_cell_length_c [6.7850]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.6792]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaFeO2]
_chemical_formula_sum '[Ca4 Fe4 O8]'
_cell_volume [252.2925]
_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  4  0.1366  0.6720  0.3983  1.0
  Fe  Fe1  4  0.3695  0.1724  0.6439  1.0
  O  O2  4  0.1030  0.2036  0.9387  1.0
  O  O3  4  0.3712  0.6464  0.2212  1.0
]