data_[Y1Fe1P2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  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-3m1]
_cell_length_a [5.1279]
_cell_length_b [5.1279]
_cell_length_c [6.5375]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [YFe(PO4)2]
_chemical_formula_sum '[Y1 Fe1 P2 O8]'
_cell_volume [148.8758]
_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
[
  Y  Y0  1  0.0000  0.0000  0.5000  1
  Fe  Fe1  1  0.0000  0.0000  0.0000  1
  P  P2  2  0.3333  0.6667  0.7197  1
  O  O3  6  0.1679  0.8321  0.7953  1
  O  O4  2  0.3333  0.6667  0.4860  1
]