data_[Ca1La3Fe4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  La  1.1000  1.9500  1.1720
  Fe  1.8300  1.4000  0.8525
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pm]
_cell_length_a [5.5521]
_cell_length_b [7.8849]
_cell_length_c [5.6005]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0181]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [CaLa3(FeO3)4]
_chemical_formula_sum '[Ca1 La3 Fe4 O12]'
_cell_volume [245.1729]
_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  1  0.5099  0.0000  0.4593  1.0
  La  La1  1  0.0067  0.5000  0.0372  1.0
  La  La2  1  0.4924  0.5000  0.5356  1.0
  La  La3  1  0.9923  0.0000  0.9625  1.0
  Fe  Fe4  2  0.4999  0.2460  0.0006  1.0
  Fe  Fe5  2  0.9996  0.2453  0.4998  1.0
  O  O6  2  0.2126  0.2904  0.7878  1.0
  O  O7  2  0.2824  0.2959  0.2838  1.0
  O  O8  2  0.7121  0.2056  0.7119  1.0
  O  O9  2  0.7900  0.2135  0.2099  1.0
  O  O10  1  0.0858  0.0000  0.5173  1.0
  O  O11  1  0.4220  0.0000  0.0291  1.0
  O  O12  1  0.5740  0.5000  0.9815  1.0
  O  O13  1  0.9237  0.5000  0.4900  1.0
]