data_[Zr24Sc16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [10.6636]
_cell_length_b [28.0740]
_cell_length_c [3.1245]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [Zr3Sc2]
_chemical_formula_sum '[Zr24 Sc16]'
_cell_volume [935.3899]
_cell_formula_units_Z [8]
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
[
  Zr  Zr0  16  0.0296  0.4018  0.0640  1
  Zr  Zr1  8  0.0000  0.0000  0.0193  1
  Sc  Sc2  16  0.0169  0.3004  0.6763  1
]