data_[Fe10P12O44]
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 [12.6614]
_cell_length_b [6.6812]
_cell_length_c [10.5491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [104.5381]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Fe5(P3O11)2]
_chemical_formula_sum '[Fe10 P12 O44]'
_cell_volume [863.8072]
_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  4  0.1394  0.7390  0.7892  1
  Fe  Fe1  4  0.3353  0.0016  0.7974  1
  Fe  Fe2  2  0.0000  0.0000  0.0000  1
  P  P3  4  0.0868  0.2419  0.2760  1
  P  P4  4  0.2580  0.6175  0.5729  1
  P  P5  4  0.4187  0.1993  0.0891  1
  O  O6  4  0.0013  0.7111  0.3598  1
  O  O7  4  0.0036  0.2124  0.8623  1
  O  O8  4  0.1517  0.0533  0.3216  1
  O  O9  4  0.1602  0.0219  0.0530  1
  O  O10  4  0.1617  0.0769  0.7705  1
  O  O11  4  0.2492  0.7200  0.1738  1
  O  O12  4  0.2711  0.7002  0.4418  1
  O  O13  4  0.3666  0.5004  0.6390  1
  O  O14  4  0.3696  0.1238  0.6459  1
  O  O15  4  0.3850  0.1957  0.9390  1
  O  O16  4  0.4598  0.6791  0.3518  1
]