data_[Hf2Zr2Be2]
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 [I4mm]
_cell_length_a [3.1585]
_cell_length_b [3.1585]
_cell_length_c [10.9813]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [HfZrBe]
_chemical_formula_sum '[Hf2 Zr2 Be2]'
_cell_volume [109.5507]
_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  2  0.0000  0.0000  0.3154  1
  Zr  Zr1  2  0.0000  0.0000  0.0155  1
  Be  Be2  2  0.0000  0.0000  0.6691  1
]