data_[Nb8Al4Tc4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Nb  1.6000  1.4500  0.8200
  Al  1.6100  1.2500  0.6750
  Tc  1.9000  1.3500  0.7417
]
_symmetry_space_group_name_H-M [I-42d]
_cell_length_a [7.3836]
_cell_length_b [7.3836]
_cell_length_c [5.3783]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [122]
_chemical_formula_structural [Nb2AlTc]
_chemical_formula_sum '[Nb8 Al4 Tc4]'
_cell_volume [293.2125]
_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  8  0.2125  0.7500  0.1250  1
  Al  Al1  4  0.0000  0.0000  0.5000  1
  Tc  Tc2  4  0.0000  0.0000  0.0000  1
]