data_[Hf1Zr2Be6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Zr  1.3300  1.5500  0.8600
  Be  1.5700  1.0500  0.5900
]
_symmetry_space_group_name_H-M [P6/mmm]
_cell_length_a [6.5839]
_cell_length_b [6.5839]
_cell_length_c [3.2317]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [191]
_chemical_formula_structural [Hf(ZrBe3)2]
_chemical_formula_sum '[Hf1 Zr2 Be6]'
_cell_volume [121.3174]
_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  0.0000  1
  Zr  Zr1  2  0.3333  0.6667  0.0000  1
  Be  Be2  6  0.0000  0.3322  0.5000  1
]