data_[Ce2Fe1Cu1O6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ce  1.1200  1.8500  1.0800
  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 [P-1]
_cell_length_a [5.4388]
_cell_length_b [5.4515]
_cell_length_c [5.4596]
_cell_angle_alpha [61.0500]
_cell_angle_beta [60.4965]
_cell_angle_gamma [60.5794]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ce2FeCuO6]
_chemical_formula_sum '[Ce2 Fe1 Cu1 O6]'
_cell_volume [116.2874]
_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
[
  Ce  Ce0  2  0.2498  0.7558  0.7459  1
  Fe  Fe1  1  0.0000  0.5000  0.5000  1
  Cu  Cu2  1  0.5000  0.0000  0.0000  1
  O  O3  2  0.2006  0.7971  0.2839  1
  O  O4  2  0.2525  0.3235  0.1805  1
  O  O5  2  0.2943  0.2248  0.7028  1
]