data_[Sc4H4O8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  H  2.2000  0.2500  0.0000
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [10.2570]
_cell_length_b [3.1973]
_cell_length_c [4.6863]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [ScHO2]
_chemical_formula_sum '[Sc4 H4 O8]'
_cell_volume [153.6843]
_cell_formula_units_Z [4]
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  4  0.1427  0.7500  0.5698  1
  H  H1  4  0.0951  0.2500  0.1013  1
  O  O2  4  0.0596  0.2500  0.3023  1
  O  O3  4  0.1927  0.2500  0.8204  1
]