data_[Tc20Au12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tc  1.9000  1.3500  0.7417
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [4.8914]
_cell_length_b [14.4960]
_cell_length_c [7.9286]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.9919]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tc5Au3]
_chemical_formula_sum '[Tc20 Au12]'
_cell_volume [540.4325]
_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
[
  Tc  Tc0  8  0.0748  0.1445  0.6717  1
  Tc  Tc1  8  0.1821  0.4129  0.7850  1
  Tc  Tc2  4  0.2277  0.5000  0.4484  1
  Au  Au3  4  0.0000  0.2908  0.0000  1
  Au  Au4  4  0.0000  0.3076  0.5000  1
  Au  Au5  4  0.2151  0.0000  0.8982  1
]