data_[Hf18In6B6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  In  1.7800  1.5500  0.9400
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [R-3c]
_cell_length_a [8.2705]
_cell_length_b [8.2705]
_cell_length_c [9.6913]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [167]
_chemical_formula_structural [Hf3InB]
_chemical_formula_sum '[Hf18 In6 B6]'
_cell_volume [574.0854]
_cell_formula_units_Z [6]
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  18  0.0000  0.2751  0.7500  1
  In  In1  6  0.0000  0.0000  0.0000  1
  B  B2  6  0.0000  0.0000  0.2500  1
]