data_AlTl2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.25
_cell_length_b   4.25
_cell_length_c   6.64
_cell_angle_alpha   105.33
_cell_angle_beta   105.33
_cell_angle_gamma   57.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTl2Ir
_chemical_formula_sum   'Al1 Tl2 Ir1'
_cell_volume   96.34
_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
  Al  Al0  1  0.81  0.0  0.9  1.0
  Tl  Tl2  1  0.33  0.0  0.93  1.0
  Tl  Tl3  1  0.1  0.0  0.92  1.0
  Ir  Ir1  1  0.38  0.0  0.08  1.0

data_AlTl2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.08
_cell_length_b   4.25
_cell_length_c   6.64
_cell_angle_alpha   105.33
_cell_angle_beta   90.0
_cell_angle_gamma   118.7
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlTl2Ir
_chemical_formula_sum   'Al1 Tl2 Ir1'
_cell_volume   96.34
_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
  Al  Al0  1  0.0  0.19  0.1  1.0
  Tl  Tl1  1  0.0  0.67  0.07  1.0
  Tl  Tl2  1  0.0  0.9  0.08  1.0
  Ir  Ir3  1  0.0  0.62  0.92  1.0

Al Tl Tl Ir
Al Tl Tl Ir 0 2 + o o 1 2 o o o 1 3 o o + 