data_[Ca16Sc16]
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
]
_symmetry_space_group_name_H-M [Fddd]
_cell_length_a [8.8169]
_cell_length_b [9.6218]
_cell_length_c [12.3571]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [70]
_chemical_formula_structural [CaSc]
_chemical_formula_sum '[Ca16 Sc16]'
_cell_volume [1048.3070]
_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
[
  Ca  Ca0  16  0.0000  0.1811  0.0000  1
  Sc  Sc1  16  0.0894  0.2500  0.7500  1
]