data_[Fe9Cu3O16]
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 [Pmm2]
_cell_length_a [5.8570]
_cell_length_b [5.8792]
_cell_length_c [8.3393]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Fe9Cu3O16]
_chemical_formula_sum '[Fe9 Cu3 O16]'
_cell_volume [287.1620]
_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
[
  Fe  Fe0  4  0.0000  0.2450  0.8760  1
  Fe  Fe1  4  0.2498  0.5000  0.6259  1
  Fe  Fe2  1  0.5000  0.5000  0.9975  1
  Cu  Cu3  2  0.0000  0.5000  0.2534  1
  Cu  Cu4  1  0.0000  0.0000  0.5017  1
  O  O5  4  0.0000  0.2259  0.1093  1
  O  O6  4  0.0000  0.2737  0.6422  1
  O  O7  4  0.2299  0.5000  0.8665  1
  O  O8  4  0.2716  0.5000  0.3914  1
]