data_[Hf8Zr16Sc6]
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 [11.9457]
_cell_length_b [11.4947]
_cell_length_c [6.0104]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.0282]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf4Zr8Sc3]
_chemical_formula_sum '[Hf8 Zr16 Sc6]'
_cell_volume [714.5325]
_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  4  0.2500  0.2500  0.5000  1
  Hf  Hf1  2  0.0000  0.0000  0.0000  1
  Hf  Hf2  2  0.0000  0.0000  0.5000  1
  Zr  Zr3  4  0.0000  0.2502  0.5000  1
  Zr  Zr4  4  0.0000  0.3552  0.0000  1
  Zr  Zr5  4  0.2333  0.5000  0.0029  1
  Zr  Zr6  4  0.2390  0.5000  0.4835  1
  Sc  Sc7  4  0.2500  0.2500  0.0000  1
  Sc  Sc8  2  0.0000  0.5000  0.5000  1
]