data_[Hf6Be3Ni3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Be  1.5700  1.0500  0.5900
  Ni  1.9100  1.3500  0.7400
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.8800]
_cell_length_b [3.8800]
_cell_length_c [15.2509]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Hf2BeNi]
_chemical_formula_sum '[Hf6 Be3 Ni3]'
_cell_volume [198.8379]
_cell_formula_units_Z [3]
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  0.0309  1
  Hf  Hf1  3  0.0000  0.0000  0.2202  1
  Be  Be2  3  0.0000  0.0000  0.7999  1
  Ni  Ni3  3  0.0000  0.0000  0.4500  1
]