data_[Sc16Ge16O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Ge  2.0100  1.2500  0.7700
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.7210]
_cell_length_b [9.4881]
_cell_length_c [11.6247]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [ScGeO]
_chemical_formula_sum '[Sc16 Ge16 O16]'
_cell_volume [961.8976]
_cell_formula_units_Z [16]
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  16  0.0000  0.1971  0.5000  1
  Ge  Ge1  16  0.0000  0.0000  0.0988  1
  O  O2  16  0.1250  0.1250  0.6250  1
]