data_[Hf6Sc2In6]
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
  In  1.7800  1.5500  0.9400
]
_symmetry_space_group_name_H-M [P6_3/m]
_cell_length_a [8.5680]
_cell_length_b [8.5680]
_cell_length_c [4.9637]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [176]
_chemical_formula_structural [Hf3ScIn3]
_chemical_formula_sum '[Hf6 Sc2 In6]'
_cell_volume [315.5750]
_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  6  0.0129  0.7912  0.2500  1.0
  Sc  Sc1  2  0.3333  0.6667  0.2500  1.0
  In  In2  6  0.0837  0.6208  0.7500  1.0
]