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 [P4/mmm]
_cell_length_a [5.5081]
_cell_length_b [5.5081]
_cell_length_c [7.7881]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [Sr3Ca(FeO3)4]
_chemical_formula_sum '[Sr3 Ca1 Fe4 O12]'
_cell_volume [236.2827]
_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  0.0000  0.0000  0.0000  1.0
  Sr  Sr1  1  0.5000  0.5000  0.0000  1.0
  Sr  Sr2  1  0.5000  0.5000  0.5000  1.0
  Ca  Ca3  1  0.0000  0.0000  0.5000  1.0
  Fe  Fe4  4  0.0000  0.5000  0.2514  1.0
  O  O5  8  0.2475  0.2475  0.2533  1.0
  O  O6  2  0.0000  0.5000  0.0000  1.0
  O  O7  2  0.0000  0.5000  0.5000  1.0
]