data_Nb2AlTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.81
_cell_length_b   4.51
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   100.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2AlTc
_chemical_formula_sum   'Nb2 Al1 Tc1'
_cell_volume   66.08
_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  Nb1  1  0.79  0.25  0.17  1.0
  Nb  Nb2  1  0.75  0.0  0.41  1.0
  Al  Al0  1  0.2  0.0  0.92  1.0
  Tc  Tc3  1  0.88  0.25  0.55  1.0

data_Nb2AlTc
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.81
_cell_length_b   4.51
_cell_length_c   5.31
_cell_angle_alpha   90.0
_cell_angle_beta   100.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2AlTc
_chemical_formula_sum   'Nb2 Al1 Tc1'
_cell_volume   66.08
_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  0.75  0.0  0.41  1.0
  Nb  Nb1  1  0.79  0.25  0.17  1.0
  Al  Al2  1  0.2  0.0  0.92  1.0
  Tc  Tc3  1  0.88  0.25  0.55  1.0

Nb Nb Al Tc
Nb Nb Al Tc 0 2 o o - 0 2 + o - 0 1 o o o 0 3 o o o 1 3 o o o 2 3 - o o 