data_[Ba1Fe2P2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  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 [P-1]
_cell_length_a [4.9040]
_cell_length_b [4.9333]
_cell_length_c [8.3509]
_cell_angle_alpha [75.3261]
_cell_angle_beta [75.1925]
_cell_angle_gamma [60.6305]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [BaFe2(PO4)2]
_chemical_formula_sum '[Ba1 Fe2 P2 O8]'
_cell_volume [168.2417]
_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
[
  Ba  Ba0  1  0.0000  0.0000  0.0000  1.0
  Fe  Fe1  2  0.1817  0.1520  0.4893  1.0
  P  P2  2  0.4228  0.4350  0.7244  1.0
  O  O3  2  0.1567  0.4476  0.6460  1.0
  O  O4  2  0.2480  0.8357  0.3365  1.0
  O  O5  2  0.3498  0.3700  0.9156  1.0
  O  O6  2  0.4317  0.7598  0.6699  1.0
]