data_[Ti2Nb4Tc4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Nb  1.6000  1.4500  0.8200
  Tc  1.9000  1.3500  0.7417
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [7.3322]
_cell_length_b [7.3322]
_cell_length_c [3.2135]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ti(NbTc)2]
_chemical_formula_sum '[Ti2 Nb4 Tc4]'
_cell_volume [172.7592]
_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
[
  Ti  Ti0  2  0.0000  0.0000  0.0000  1
  Nb  Nb1  4  0.1610  0.6610  0.5000  1
  Tc  Tc2  4  0.1432  0.3568  0.0000  1
]