data_[Hf6Ag6B6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ag  1.9300  1.6000  1.0867
  B  2.0400  0.8500  0.4100
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.1470]
_cell_length_b [3.1470]
_cell_length_c [31.4981]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [HfAgB]
_chemical_formula_sum '[Hf6 Ag6 B6]'
_cell_volume [270.1487]
_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  3  0.0000  0.0000  0.7649  1.0
  Hf  Hf1  3  0.0000  0.0000  0.8725  1.0
  Ag  Ag2  3  0.0000  0.0000  0.3557  1.0
  Ag  Ag3  3  0.0000  0.0000  0.6146  1.0
  B  B4  3  0.0000  0.0000  0.1520  1.0
  B  B5  3  0.0000  0.0000  0.4853  1.0
]