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 [P222]
_cell_length_a [5.3275]
_cell_length_b [5.3532]
_cell_length_c [6.6339]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [16]
_chemical_formula_structural [ScPO4]
_chemical_formula_sum '[Sc2 P2 O8]'
_cell_volume [189.1920]
_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  1  0.0000  0.0000  0.0000  1
  Sc  Sc1  1  0.5000  0.0000  0.5000  1
  P  P2  1  0.0000  0.0000  0.5000  1
  P  P3  1  0.0000  0.5000  0.0000  1
  O  O4  4  0.1731  0.3135  0.1178  1
  O  O5  4  0.1899  0.1484  0.6350  1
]