data_[Hf3Sc1V8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Sc  1.3600  1.6000  0.8850
  V  1.6300  1.3500  0.7775
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [5.2334]
_cell_length_b [5.2334]
_cell_length_c [8.3055]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Hf3ScV8]
_chemical_formula_sum '[Hf3 Sc1 V8]'
_cell_volume [197.0021]
_cell_formula_units_Z [1]
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  1  0.0000  0.0000  0.0626  1.0
  Hf  Hf1  1  0.6667  0.3333  0.5655  1.0
  Hf  Hf2  1  0.6667  0.3333  0.9364  1.0
  Sc  Sc3  1  0.0000  0.0000  0.4375  1.0
  V  V4  3  0.1630  0.3260  0.7518  1.0
  V  V5  3  0.5040  0.0080  0.2459  1.0
  V  V6  1  0.3333  0.6667  0.0004  1.0
  V  V7  1  0.3333  0.6667  0.5042  1.0
]