data_Ti2TcIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.18
_cell_length_b   5.18
_cell_length_c   5.18
_cell_angle_alpha   138.08
_cell_angle_beta   138.08
_cell_angle_gamma   60.78
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TcIr
_chemical_formula_sum   'Ti2 Tc1 Ir1'
_cell_volume   61.37
_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  0.0  0.85  0.23  1.0
  Ti  Ti3  1  0.0  0.0  0.0  1.0
  Tc  Tc1  1  0.0  0.0  0.47  1.0
  Ir  Ir0  1  0.85  0.0  0.23  1.0

data_Ti2TcIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.71
_cell_length_b   3.71
_cell_length_c   5.18
_cell_angle_alpha   110.96
_cell_angle_beta   110.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2TcIr
_chemical_formula_sum   'Ti2 Tc1 Ir1'
_cell_volume   61.37
_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  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.38  0.23  0.38  1.0
  Tc  Tc2  1  0.47  0.47  0.47  1.0
  Ir  Ir3  1  0.23  0.38  0.38  1.0

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