data_[Fe2P2O8]
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 [P6_3mc]
_cell_length_a [5.5616]
_cell_length_b [5.5616]
_cell_length_c [9.0673]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [FePO4]
_chemical_formula_sum '[Fe2 P2 O8]'
_cell_volume [242.8850]
_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  2  0.3333  0.6667  0.9384  1.0
  P  P1  2  0.3333  0.6667  0.5630  1.0
  O  O2  6  0.0326  0.5163  0.5064  1.0
  O  O3  2  0.3333  0.6667  0.7325  1.0
]