data_[Ca4Fe4O12]
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 [5.3710]
_cell_length_b [5.5028]
_cell_length_c [9.2729]
_cell_angle_alpha [90.0000]
_cell_angle_beta [124.2157]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [CaFeO3]
_chemical_formula_sum '[Ca4 Fe4 O12]'
_cell_volume [226.6303]
_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  0.2375  0.0494  0.7485  1.0
  Fe  Fe1  2  0.0000  0.0000  0.0000  1.0
  Fe  Fe2  2  0.5000  0.0000  0.5000  1.0
  O  O3  4  0.1604  0.2110  0.4595  1.0
  O  O4  4  0.2450  0.6994  0.4584  1.0
  O  O5  4  0.3304  0.0153  0.2552  1.0
]