data_[Y8Sc12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [Pbcn]
_cell_length_a [6.6203]
_cell_length_b [8.7474]
_cell_length_c [9.6158]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [60]
_chemical_formula_structural [Y2Sc3]
_chemical_formula_sum '[Y8 Sc12]'
_cell_volume [556.8585]
_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
[
  Y  Y0  8  0.1124  0.1900  0.9045  1
  Sc  Sc1  8  0.1451  0.4721  0.1289  1
  Sc  Sc2  4  0.0000  0.1475  0.2500  1
]