data_[Ba1Gd1Fe1Cu1O5]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Gd  1.2000  1.8000  1.0750
  Fe  1.8300  1.4000  0.8525
  Cu  1.9000  1.3500  0.8200
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.9131]
_cell_length_b [3.9131]
_cell_length_c [8.0041]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [BaGdFeCuO5]
_chemical_formula_sum '[Ba1 Gd1 Fe1 Cu1 O5]'
_cell_volume [122.5613]
_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
[
  Ba  Ba0  1  0.5000  0.5000  0.7447  1
  Gd  Gd1  1  0.5000  0.5000  0.2090  1
  Fe  Fe2  1  0.0000  0.0000  0.4519  1
  Cu  Cu3  1  0.0000  0.0000  0.9974  1
  O  O4  2  0.0000  0.5000  0.0176  1
  O  O5  2  0.0000  0.5000  0.3823  1
  O  O6  1  0.0000  0.0000  0.6850  1
]