data_[Hf6Zr14Sc4]
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 [Cmmm]
_cell_length_a [5.2653]
_cell_length_b [33.8963]
_cell_length_c [3.1610]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [65]
_chemical_formula_structural [Hf3Zr7Sc2]
_chemical_formula_sum '[Hf6 Zr14 Sc4]'
_cell_volume [564.1578]
_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  0.0000  0.3489  0.5000  1
  Hf  Hf1  2  0.0000  0.5000  0.5000  1
  Zr  Zr2  4  0.0000  0.0900  0.5000  1
  Zr  Zr3  4  0.0000  0.2713  0.0000  1
  Zr  Zr4  4  0.0000  0.4250  0.0000  1
  Zr  Zr5  2  0.0000  0.0000  0.0000  1
  Sc  Sc6  4  0.0000  0.1776  0.0000  1
]