data_[Hf4Tc4Au4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Tc  1.9000  1.3500  0.7417
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [5.3623]
_cell_length_b [6.6870]
_cell_length_c [6.9702]
_cell_angle_alpha [107.6906]
_cell_angle_beta [107.2119]
_cell_angle_gamma [95.4666]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [HfTcAu]
_chemical_formula_sum '[Hf4 Tc4 Au4]'
_cell_volume [222.6908]
_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  0.1275  0.8648  0.6321  1
  Hf  Hf1  2  0.1562  0.7789  0.1014  1
  Tc  Tc2  2  0.4055  0.1343  0.4439  1
  Tc  Tc3  2  0.4173  0.1542  0.0724  1
  Au  Au4  2  0.2157  0.4747  0.3318  1
  Au  Au5  2  0.2964  0.3949  0.7934  1
]