data_[Hf2Zr6Sc8]
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 [10.2150]
_cell_length_b [6.6003]
_cell_length_c [5.6236]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [HfZr3Sc4]
_chemical_formula_sum '[Hf2 Zr6 Sc8]'
_cell_volume [379.1541]
_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  0.3832  0.9767  1.0
  Zr  Zr1  4  0.2498  0.6166  0.1528  1.0
  Zr  Zr2  2  0.0000  0.6172  0.4773  1.0
  Sc  Sc3  4  0.2489  0.1315  0.1387  1.0
  Sc  Sc4  2  0.0000  0.1323  0.4901  1.0
  Sc  Sc5  2  0.0000  0.8692  0.9882  1.0
]