data_[Ca4Fe14O22]
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 [C2/m]
_cell_length_a [10.0216]
_cell_length_b [3.0593]
_cell_length_c [14.4319]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.2612]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Fe7O11]
_chemical_formula_sum '[Ca4 Fe14 O22]'
_cell_volume [435.3894]
_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  4  0.0789  0.5000  0.7241  1.0
  Fe  Fe1  4  0.1239  0.0000  0.9512  1.0
  Fe  Fe2  4  0.1386  0.5000  0.1474  1.0
  Fe  Fe3  4  0.2082  0.5000  0.4013  1.0
  Fe  Fe4  2  0.0000  0.0000  0.5000  1.0
  O  O5  4  0.0058  0.0000  0.1707  1.0
  O  O6  4  0.0619  0.0000  0.3775  1.0
  O  O7  4  0.1515  0.5000  0.5443  1.0
  O  O8  4  0.2473  0.0000  0.0873  1.0
  O  O9  4  0.2475  0.5000  0.2731  1.0
  O  O10  2  0.0000  0.5000  0.0000  1.0
]