data_[Sc2Ti2O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ti  1.5400  1.4000  0.8517
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [P2/c]
_cell_length_a [4.7521]
_cell_length_b [5.7943]
_cell_length_c [5.1404]
_cell_angle_alpha [90.0000]
_cell_angle_beta [93.9331]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [13]
_chemical_formula_structural [ScTiO4]
_chemical_formula_sum '[Sc2 Ti2 O8]'
_cell_volume [141.2084]
_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  0.5000  0.3390  0.7500  1
  Ti  Ti1  2  0.0000  0.1743  0.2500  1
  O  O2  4  0.1982  0.1199  0.9115  1
  O  O3  4  0.2704  0.3707  0.3936  1
]