data_[Hf4Zr4Ti4]
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
  Ti  1.5400  1.4000  0.8517
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [5.5750]
_cell_length_b [7.8037]
_cell_length_c [5.8527]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [HfZrTi]
_chemical_formula_sum '[Hf4 Zr4 Ti4]'
_cell_volume [254.6228]
_cell_formula_units_Z [4]
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  4  0.1080  0.8216  0.5000  1.0
  Zr  Zr1  4  0.1138  0.1779  0.0000  1.0
  Ti  Ti2  4  0.0000  0.5000  0.2542  1.0
]