data_[Hf3Zr3Si3]
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
  Si  1.9000  1.1000  0.5400
]
_symmetry_space_group_name_H-M [P-62m]
_cell_length_a [7.3614]
_cell_length_b [7.3614]
_cell_length_c [3.7363]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [189]
_chemical_formula_structural [HfZrSi]
_chemical_formula_sum '[Hf3 Zr3 Si3]'
_cell_volume [175.3461]
_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  0.4037  0.0000  1
  Zr  Zr1  3  0.0000  0.7419  0.5000  1
  Si  Si2  2  0.3333  0.6667  0.5000  1
  Si  Si3  1  0.0000  0.0000  0.0000  1
]