data_[Sr3Ca1Fe4O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sr  0.9500  2.0000  1.3200
  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 [Pm]
_cell_length_a [5.4822]
_cell_length_b [7.7900]
_cell_length_c [5.5047]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.2281]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Sr3Ca(FeO3)4]
_chemical_formula_sum '[Sr3 Ca1 Fe4 O12]'
_cell_volume [235.0861]
_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
[
  Sr  Sr0  1  0.0109  0.5000  0.9986  1.0
  Sr  Sr1  1  0.4879  0.0000  0.4994  1.0
  Sr  Sr2  1  0.5154  0.5000  0.5032  1.0
  Ca  Ca3  1  0.9729  0.0000  0.0018  1.0
  Fe  Fe4  2  0.0012  0.2481  0.5001  1.0
  Fe  Fe5  2  0.4983  0.2484  1.0000  1.0
  O  O6  2  0.2223  0.2193  0.2235  1.0
  O  O7  2  0.2719  0.2677  0.7269  1.0
  O  O8  2  0.7339  0.2294  0.2679  1.0
  O  O9  2  0.7714  0.2678  0.7697  1.0
  O  O10  1  0.0039  0.5000  0.4630  1.0
  O  O11  1  0.4943  0.5000  0.0373  1.0
  O  O12  1  0.5171  0.0000  0.9640  1.0
  O  O13  1  0.9992  0.0000  0.5570  1.0
]