data_[Ca4Ti3Fe1O12]
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 [P2/m]
_cell_length_a [5.4780]
_cell_length_b [5.4686]
_cell_length_c [7.6747]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0961]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Ca4Ti3FeO12]
_chemical_formula_sum '[Ca4 Ti3 Fe1 O12]'
_cell_volume [229.9108]
_cell_formula_units_Z [1]
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  0.0145  0.0000  0.7524  1.0
  Ca  Ca1  2  0.4905  0.5000  0.7540  1.0
  Ti  Ti2  1  0.0000  0.5000  0.0000  1.0
  Ti  Ti3  1  0.0000  0.5000  0.5000  1.0
  Ti  Ti4  1  0.5000  0.0000  0.5000  1.0
  Fe  Fe5  1  0.5000  0.0000  0.0000  1.0
  O  O6  4  0.2483  0.2488  0.5426  1.0
  O  O7  4  0.2531  0.2535  0.9536  1.0
  O  O8  2  0.0800  0.5000  0.2508  1.0
  O  O9  2  0.4146  0.0000  0.2508  1.0
]