data_NbTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.82
_cell_length_b   4.51
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   101.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTc
_chemical_formula_sum   'Nb2 Tc2'
_cell_volume   65.0
_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
  Nb  Nb0  1  0.91  0.38  0.42  1.0
  Nb  Nb1  1  0.9  0.13  0.69  1.0
  Tc  Tc2  1  0.8  0.13  0.24  1.0
  Tc  Tc3  1  0.01  0.38  0.87  1.0

data_NbTc
_symmetry_space_group_name_H-M   P-1
_cell_length_a   2.82
_cell_length_b   4.51
_cell_length_c   5.22
_cell_angle_alpha   90.0
_cell_angle_beta   101.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   NbTc
_chemical_formula_sum   'Nb2 Tc2'
_cell_volume   65.0
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.5  0.87  0.63  1.0
  Tc  Tc1  2  0.4  0.87  0.18  1.0

Nb Nb Tc Tc