data_[Hf16Zr6Sc4]
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 [13.6622]
_cell_length_b [7.9245]
_cell_length_c [5.8900]
_cell_angle_alpha [90.0000]
_cell_angle_beta [101.0424]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf8Zr3Sc2]
_chemical_formula_sum '[Hf16 Zr6 Sc4]'
_cell_volume [625.8800]
_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  8  0.1138  0.3231  0.4504  1
  Hf  Hf1  4  0.0880  0.5000  0.9034  1
  Hf  Hf2  4  0.2208  0.0000  0.7704  1
  Zr  Zr3  4  0.0000  0.1723  0.0000  1
  Zr  Zr4  2  0.0000  0.0000  0.5000  1
  Sc  Sc5  4  0.1974  0.0000  0.2764  1
]