data_Al2SnIr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   6.78
_cell_angle_alpha   155.24
_cell_angle_beta   143.83
_cell_angle_gamma   44.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2SnIr
_chemical_formula_sum   'Al2 Sn1 Ir1'
_cell_volume   76.97
_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  0.11  0.23  1.0
  Al  Al1  1  0.0  0.0  0.06  1.0
  Sn  Sn3  1  0.0  0.0  0.7  1.0
  Ir  Ir2  1  0.45  0.0  0.14  1.0

data_Al2SnIr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   4.21
_cell_length_c   6.78
_cell_angle_alpha   108.08
_cell_angle_beta   102.38
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2SnIr
_chemical_formula_sum   'Al2 Sn1 Ir1'
_cell_volume   76.97
_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  0.06  0.06  1.0
  Al  Al1  1  0.89  0.12  0.12  1.0
  Sn  Sn2  1  0.0  0.7  0.7  1.0
  Ir  Ir3  1  0.0  0.14  0.69  1.0

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