data_NbTc2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.85
_cell_length_b   4.85
_cell_length_c   2.78
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   109.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTc2Ir
_chemical_formula_sum   'Nb1 Tc2 Ir1'
_cell_volume   61.51
_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  0.0  0.0  0.0  1.0
  Tc  Tc2  1  0.4  0.98  0.39  1.0
  Tc  Tc3  1  0.4  0.02  0.39  1.0
  Ir  Ir0  1  0.79  0.0  0.0  1.0

data_NbTc2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.78
_cell_length_b   4.85
_cell_length_c   4.85
_cell_angle_alpha   109.59
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbTc2Ir
_chemical_formula_sum   'Nb1 Tc2 Ir1'
_cell_volume   61.51
_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
  Tc  Tc1  1  0.39  0.4  0.98  1.0
  Tc  Tc2  1  0.39  0.4  0.02  1.0
  Ir  Ir3  1  0.0  0.79  0.0  1.0

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