data_[Hf2Zr14Sc24]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Zr  1.3300  1.5500  0.8600
  Sc  1.3600  1.6000  0.8850
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.0658]
_cell_length_b [8.5874]
_cell_length_c [14.1626]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.8743]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HfZr7Sc12]
_chemical_formula_sum '[Hf2 Zr14 Sc24]'
_cell_volume [1055.1059]
_cell_formula_units_Z [2]
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
[
  Hf  Hf0  2  0.0000  0.0000  0.0000  1
  Zr  Zr1  4  0.2500  0.2500  0.0000  1
  Zr  Zr2  4  0.2500  0.2500  0.5000  1
  Zr  Zr3  2  0.0000  0.0000  0.5000  1
  Zr  Zr4  2  0.0000  0.5000  0.0000  1
  Zr  Zr5  2  0.0000  0.5000  0.5000  1
  Sc  Sc6  8  0.0868  0.2678  0.6657  1
  Sc  Sc7  8  0.0875  0.2303  0.1656  1
  Sc  Sc8  4  0.1795  0.5000  0.3381  1
  Sc  Sc9  4  0.1798  0.0000  0.8386  1
]