data_[Ca16Y4Fe20O52]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Y  1.2200  1.8000  1.0400
  Fe  1.8300  1.4000  0.8525
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5805]
_cell_length_b [37.4371]
_cell_length_c [5.6024]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [Ca4YFe5O13]
_chemical_formula_sum '[Ca16 Y4 Fe20 O52]'
_cell_volume [1170.4394]
_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  8  0.0298  0.0432  0.5190  1
  Ca  Ca1  8  0.0390  0.1545  0.5208  1
  Y  Y2  4  0.0619  0.7500  0.4762  1
  Fe  Fe3  8  0.0071  0.6985  0.9836  1
  Fe  Fe4  8  0.0500  0.0996  0.0604  1
  Fe  Fe5  4  0.0000  0.0000  0.0000  1
  O  O6  8  0.0357  0.5561  0.0812  1
  O  O7  8  0.0430  0.6428  0.0868  1
  O  O8  8  0.1039  0.5992  0.6266  1
  O  O9  8  0.2060  0.2102  0.7128  1
  O  O10  8  0.2173  0.6873  0.7083  1
  O  O11  8  0.2286  0.5075  0.7280  1
  O  O12  4  0.0381  0.2500  0.1207  1
]