data_[Fe9Cu3Ni6P18O72]
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
  Ni  1.9100  1.3500  0.7400
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [8.6046]
_cell_length_b [8.6046]
_cell_length_c [20.6230]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Fe3CuNi2(PO4)6]
_chemical_formula_sum '[Fe9 Cu3 Ni6 P18 O72]'
_cell_volume [1322.3474]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.1437  1
  Fe  Fe1  3  0.0000  0.0000  0.3552  1
  Fe  Fe2  3  0.0000  0.0000  0.6436  1
  Cu  Cu3  3  0.0000  0.0000  0.8557  1
  Ni  Ni4  3  0.0000  0.0000  0.4999  1
  Ni  Ni5  3  0.0000  0.0000  0.9996  1
  P  P6  9  0.0000  0.7057  0.7503  1
  P  P7  9  0.0367  0.3699  0.9156  1
  O  O8  9  0.0065  0.2016  0.3106  1
  O  O9  9  0.0122  0.8327  0.4248  1
  O  O10  9  0.0183  0.1814  0.9258  1
  O  O11  9  0.1311  0.6670  0.4806  1
  O  O12  9  0.1386  0.4657  0.8547  1
  O  O13  9  0.1411  0.6731  0.3561  1
  O  O14  9  0.1662  0.4871  0.2409  1
  O  O15  9  0.1672  0.6820  0.7413  1
]