data_[Nb4Tc4Au4]
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 [Cc]
_cell_length_a [9.0354]
_cell_length_b [4.8975]
_cell_length_c [4.5977]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.5801]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [9]
_chemical_formula_structural [NbTcAu]
_chemical_formula_sum '[Nb4 Tc4 Au4]'
_cell_volume [203.3774]
_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
[
  Nb  Nb0  4  0.0022  0.3025  0.2922  1
  Tc  Tc1  4  0.3569  0.3303  0.3240  1
  Au  Au2  4  0.1833  0.1811  0.8070  1
]