data_[Sc2P2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  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 [5.6509]
_cell_length_b [5.6509]
_cell_length_c [9.2311]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [186]
_chemical_formula_structural [ScPO4]
_chemical_formula_sum '[Sc2 P2 O8]'
_cell_volume [255.2818]
_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
[
  Sc  Sc0  2  0.3333  0.6667  0.0620  1
  P  P1  2  0.3333  0.6667  0.4369  1
  O  O2  6  0.0388  0.5194  0.4922  1
  O  O3  2  0.3333  0.6667  0.2713  1
]