data_TaAl2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.89
_cell_length_b   4.89
_cell_length_c   2.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.39
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAl2Ir
_chemical_formula_sum   'Ta1 Al2 Ir1'
_cell_volume   63.03
_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
  Ta  Ta3  1  0.0  0.0  0.0  1.0
  Al  Al0  1  0.36  0.03  0.43  1.0
  Al  Al1  1  0.36  0.97  0.43  1.0
  Ir  Ir2  1  0.72  0.0  0.0  1.0

data_TaAl2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.86
_cell_length_b   4.89
_cell_length_c   4.89
_cell_angle_alpha   112.39
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaAl2Ir
_chemical_formula_sum   'Ta1 Al2 Ir1'
_cell_volume   63.03
_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
  Ta  Ta0  1  0.0  0.0  0.0  1.0
  Al  Al1  1  0.43  0.36  0.97  1.0
  Al  Al2  1  0.43  0.36  0.03  1.0
  Ir  Ir3  1  0.0  0.72  0.0  1.0

Ta Al Al Ir
Ta Al Al Ir 0 3 - o o 1 2 o - o 