data_[Hf12Zr4Sc8]
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 [Cmcm]
_cell_length_a [3.2191]
_cell_length_b [16.8292]
_cell_length_c [10.2669]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Hf3ZrSc2]
_chemical_formula_sum '[Hf12 Zr4 Sc8]'
_cell_volume [556.2119]
_cell_formula_units_Z [4]
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  8  0.0000  0.3312  0.0021  1.0
  Hf  Hf1  4  0.0000  0.1135  0.7500  1.0
  Zr  Zr2  4  0.0000  0.2222  0.2500  1.0
  Sc  Sc3  4  0.0000  0.0000  0.0000  1.0
  Sc  Sc4  4  0.0000  0.4434  0.7500  1.0
]