data_[Ca8Ti4Fe4O20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ti  1.5400  1.4000  0.8517
  Fe  1.8300  1.4000  0.8525
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.1797]
_cell_length_b [13.0228]
_cell_length_c [10.8629]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Ca2TiFeO5]
_chemical_formula_sum '[Ca8 Ti4 Fe4 O20]'
_cell_volume [449.8196]
_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  0.0000  0.0829  0.6626  1.0
  Ca  Ca1  4  0.0000  0.1406  0.2835  1.0
  Ti  Ti2  4  0.0000  0.2297  0.0213  1.0
  Fe  Fe3  4  0.0000  0.4590  0.4482  1.0
  O  O4  4  0.0000  0.0791  0.0584  1.0
  O  O5  4  0.0000  0.2619  0.6538  1.0
  O  O6  4  0.0000  0.2885  0.4120  1.0
  O  O7  4  0.0000  0.3736  0.0058  1.0
  O  O8  4  0.0000  0.4945  0.7783  1.0
]