data_[Ti2Nb4Tc1]
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 [P-1]
_cell_length_a [2.8259]
_cell_length_b [7.1074]
_cell_length_c [7.1418]
_cell_angle_alpha [116.6797]
_cell_angle_beta [100.0282]
_cell_angle_gamma [97.5558]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [Ti2Nb4Tc]
_chemical_formula_sum '[Ti2 Nb4 Tc1]'
_cell_volume [122.5752]
_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
[
  Ti  Ti0  2  0.3422  0.8579  0.2697  1
  Nb  Nb1  2  0.0139  0.2762  0.4298  1
  Nb  Nb2  2  0.4112  0.4191  0.1403  1
  Tc  Tc3  1  0.0000  0.0000  0.0000  1
]