data_[Hf8Zr4Si4]
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 [Cm]
_cell_length_a [10.6836]
_cell_length_b [3.6163]
_cell_length_c [8.4772]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.4107]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Hf2ZrSi]
_chemical_formula_sum '[Hf8 Zr4 Si4]'
_cell_volume [327.5087]
_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  2  0.0961  0.5000  0.5140  1.0
  Hf  Hf1  2  0.1710  0.0000  0.2242  1.0
  Hf  Hf2  2  0.3957  0.5000  0.7248  1.0
  Hf  Hf3  2  0.3965  0.5000  0.3121  1.0
  Zr  Zr4  2  0.1704  0.0000  0.8092  1.0
  Zr  Zr5  2  0.4710  0.0000  0.0214  1.0
  Si  Si6  2  0.2696  0.5000  0.0189  1.0
  Si  Si7  2  0.2974  0.0000  0.5164  1.0
]