data_[Fe12P8O36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  P  2.1900  1.0000  0.5500
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.3064]
_cell_length_b [9.9887]
_cell_length_c [9.6053]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.4778]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe3P2O9]
_chemical_formula_sum '[Fe12 P8 O36]'
_cell_volume [693.7916]
_cell_formula_units_Z [4]
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  0.0570  0.6184  0.9340  1
  Fe  Fe1  4  0.2660  0.1234  0.2808  1
  Fe  Fe2  4  0.4163  0.1146  0.0229  1
  P  P3  4  0.0176  0.6716  0.6409  1
  P  P4  4  0.3844  0.0940  0.6698  1
  O  O5  4  0.0402  0.2418  0.2543  1
  O  O6  4  0.1182  0.5539  0.7612  1
  O  O7  4  0.1492  0.7443  0.5978  1
  O  O8  4  0.1595  0.1275  0.0139  1
  O  O9  4  0.1765  0.0425  0.5737  1
  O  O10  4  0.3477  0.5550  0.4233  1
  O  O11  4  0.3941  0.1863  0.8025  1
  O  O12  4  0.4199  0.1751  0.5493  1
  O  O13  4  0.4850  0.0285  0.2661  1
]