data_[Fe2Cu2O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Cm]
_cell_length_a [10.9666]
_cell_length_b [3.2677]
_cell_length_c [4.8580]
_cell_angle_alpha [90.0000]
_cell_angle_beta [111.6116]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [FeCuO3]
_chemical_formula_sum '[Fe2 Cu2 O6]'
_cell_volume [161.8515]
_cell_formula_units_Z [2]
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
[
  Fe  Fe0  2  0.1118  0.5000  0.6531  1
  Cu  Cu1  2  0.4579  0.5000  0.0207  1
  O  O2  2  0.0161  0.5000  0.9027  1
  O  O3  2  0.0630  0.0000  0.4358  1
  O  O4  2  0.2824  0.5000  0.8734  1
]