data_[Hf8Mg4Zr8]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Mg  1.3100  1.5000  0.8600
  Zr  1.3300  1.5500  0.8600
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [14.1385]
_cell_length_b [5.5965]
_cell_length_c [5.9371]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3091]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Hf2MgZr2]
_chemical_formula_sum '[Hf8 Mg4 Zr8]'
_cell_volume [453.1036]
_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  8  0.1001  0.4204  0.4529  1.0
  Mg  Mg1  4  0.0000  0.0826  0.7500  1.0
  Zr  Zr2  8  0.1978  0.0957  0.1598  1.0
]