data_[Ca4Sc8O16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sc  1.3600  1.6000  0.8850
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.1338]
_cell_length_b [10.3511]
_cell_length_c [10.4476]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [CaSc2O4]
_chemical_formula_sum '[Ca4 Sc8 O16]'
_cell_volume [338.8988]
_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
[
  Ca  Ca0  4  0.0000  0.3885  0.2500  1.0
  Sc  Sc1  8  0.0000  0.1338  0.0724  1.0
  O  O2  8  0.0000  0.2347  0.6100  1.0
  O  O3  4  0.0000  0.0494  0.2500  1.0
  O  O4  4  0.0000  0.5000  0.0000  1.0
]