data_[Hf4Zr12Sc12]
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 [10.6926]
_cell_length_b [4.9886]
_cell_length_c [12.4418]
_cell_angle_alpha [90.0000]
_cell_angle_beta [96.9336]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf(ZrSc)3]
_chemical_formula_sum '[Hf4 Zr12 Sc12]'
_cell_volume [658.8041]
_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
[
  Hf  Hf0  4  0.1475  0.5000  0.0133  1
  Zr  Zr1  4  0.0161  0.5000  0.2229  1
  Zr  Zr2  4  0.0942  0.0000  0.8663  1
  Zr  Zr3  4  0.2117  0.0000  0.1822  1
  Sc  Sc4  4  0.0720  0.0000  0.3891  1
  Sc  Sc5  4  0.1247  0.5000  0.5661  1
  Sc  Sc6  4  0.2403  0.0000  0.6485  1
]