data_[Ca2Fe2O4]
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 [Pmma]
_cell_length_a [6.4825]
_cell_length_b [4.5608]
_cell_length_c [3.2549]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [CaFeO2]
_chemical_formula_sum '[Ca2 Fe2 O4]'
_cell_volume [96.2306]
_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  2  0.2500  0.0000  0.4966  1
  Fe  Fe1  2  0.0000  0.5000  0.0000  1
  O  O2  2  0.0000  0.0000  0.0000  1
  O  O3  2  0.2500  0.5000  0.5994  1
]