data_[Hf2Zr8Sc6]
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 [Pmn2_1]
_cell_length_a [10.2312]
_cell_length_b [6.5584]
_cell_length_c [5.6234]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [HfZr4Sc3]
_chemical_formula_sum '[Hf2 Zr8 Sc6]'
_cell_volume [377.3296]
_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  0.3661  0.9852  1.0
  Zr  Zr1  4  0.2496  0.1217  0.1470  1.0
  Zr  Zr2  2  0.0000  0.1238  0.4787  1.0
  Zr  Zr3  2  0.0000  0.8768  0.9822  1.0
  Sc  Sc4  4  0.2491  0.6257  0.1437  1.0
  Sc  Sc5  2  0.0000  0.6243  0.4879  1.0
]