data_[Nb1Fe8Tc3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Fe  1.8300  1.4000  0.8525
  Tc  1.9000  1.3500  0.7417
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [4.6630]
_cell_length_b [4.6630]
_cell_length_c [7.7440]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [NbFe8Tc3]
_chemical_formula_sum '[Nb1 Fe8 Tc3]'
_cell_volume [145.8249]
_cell_formula_units_Z [1]
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  0.5671  1
  Fe  Fe1  3  0.1631  0.3263  0.2490  1
  Fe  Fe2  3  0.5035  0.0070  0.7530  1
  Fe  Fe3  1  0.3333  0.6667  0.0005  1
  Fe  Fe4  1  0.3333  0.6667  0.4990  1
  Tc  Tc5  1  0.0000  0.0000  0.9402  1
  Tc  Tc6  1  0.6667  0.3333  0.0651  1
  Tc  Tc7  1  0.6667  0.3333  0.4220  1
]