data_[Hf2Zr4Sc6]
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 [P2_1/m]
_cell_length_a [7.6288]
_cell_length_b [3.3010]
_cell_length_c [11.3607]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3581]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [HfZr2Sc3]
_chemical_formula_sum '[Hf2 Zr4 Sc6]'
_cell_volume [286.0882]
_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  0.1973  0.2500  0.2486  1.0
  Zr  Zr1  2  0.0726  0.2500  0.8949  1.0
  Zr  Zr2  2  0.3517  0.7500  0.4454  1.0
  Sc  Sc3  2  0.0783  0.2500  0.6079  1.0
  Sc  Sc4  2  0.3446  0.7500  0.0486  1.0
  Sc  Sc5  2  0.3977  0.7500  0.7494  1.0
]