data_[Ca4Fe20O28]
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/m]
_cell_length_a [5.2649]
_cell_length_b [17.9271]
_cell_length_c [6.1356]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.0970]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaFe5O7]
_chemical_formula_sum '[Ca4 Fe20 O28]'
_cell_volume [553.5124]
_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  0.4102  0.2500  0.1024  1
  Ca  Ca1  2  0.4301  0.2500  0.6091  1
  Fe  Fe2  4  0.0758  0.6533  0.2701  1
  Fe  Fe3  4  0.0838  0.6529  0.7701  1
  Fe  Fe4  4  0.4492  0.0738  0.3651  1
  Fe  Fe5  4  0.4493  0.0754  0.8634  1
  Fe  Fe6  2  0.0000  0.0000  0.0000  1
  Fe  Fe7  2  0.0000  0.0000  0.5000  1
  O  O8  4  0.1723  0.1033  0.0669  1
  O  O9  4  0.1844  0.1088  0.5226  1
  O  O10  4  0.2794  0.5324  0.8048  1
  O  O11  4  0.2896  0.5346  0.3320  1
  O  O12  4  0.3470  0.6695  0.0726  1
  O  O13  4  0.3551  0.6678  0.6007  1
  O  O14  2  0.0784  0.2500  0.2727  1
  O  O15  2  0.0973  0.2500  0.7699  1
]