data_[Nb2Tc2Au2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Tc  1.9000  1.3500  0.7417
  Au  2.5400  1.3500  1.0700
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.5448]
_cell_length_b [4.5448]
_cell_length_c [5.7358]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [NbTcAu]
_chemical_formula_sum '[Nb2 Tc2 Au2]'
_cell_volume [102.6001]
_cell_formula_units_Z [2]
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
[
  Nb  Nb0  1  0.0000  0.0000  0.6755  1
  Nb  Nb1  1  0.3333  0.6667  0.8856  1
  Tc  Tc2  1  0.3333  0.6667  0.4531  1
  Tc  Tc3  1  0.6667  0.3333  0.4761  1
  Au  Au4  1  0.0000  0.0000  0.1909  1
  Au  Au5  1  0.6667  0.3333  0.9726  1
]