data_NbFe2Tc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.68
_cell_length_b   3.72
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe2Tc
_chemical_formula_sum   'Nb1 Fe2 Tc1'
_cell_volume   53.79
_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  Nb2  1  0.0  0.0  0.0  1.0
  Fe  Fe0  1  0.34  0.86  0.94  1.0
  Fe  Fe1  1  0.34  0.86  0.45  1.0
  Tc  Tc3  1  0.0  0.0  0.69  1.0

data_NbFe2Tc
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   3.72
_cell_length_c   5.38
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFe2Tc
_chemical_formula_sum   'Nb1 Fe2 Tc1'
_cell_volume   53.79
_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  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.34  0.86  0.45  1.0
  Fe  Fe2  1  0.34  0.86  0.94  1.0
  Tc  Tc3  1  0.0  0.0  0.69  1.0

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