data_Ti2FeTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   2.74
_cell_angle_alpha   102.37
_cell_angle_beta   102.37
_cell_angle_gamma   111.98
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2FeTc
_chemical_formula_sum   'Ti2 Fe1 Tc1'
_cell_volume   56.12
_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  Ti2  1  0.84  0.03  0.27  1.0
  Ti  Ti3  1  0.84  0.97  0.27  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.73  0.0  0.0  1.0

data_Ti2FeTc
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.74
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   111.98
_cell_angle_beta   102.37
_cell_angle_gamma   102.37
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2FeTc
_chemical_formula_sum   'Ti2 Fe1 Tc1'
_cell_volume   56.12
_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  1  0.27  0.84  0.97  1.0
  Ti  Ti1  1  0.27  0.84  0.03  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Tc  Tc3  1  0.0  0.73  0.0  1.0

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