data_AlSn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.06
_cell_length_b   3.35
_cell_length_c   8.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlSn2Ir
_chemical_formula_sum   'Al1 Sn2 Ir1'
_cell_volume   83.68
_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  0.0  0.58  1.0
  Sn  Sn2  1  0.0  0.0  0.66  1.0
  Sn  Sn3  1  0.53  0.67  0.44  1.0
  Ir  Ir1  1  0.53  0.67  0.74  1.0

data_AlSn2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.06
_cell_length_b   3.35
_cell_length_c   8.17
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlSn2Ir
_chemical_formula_sum   'Al1 Sn2 Ir1'
_cell_volume   83.68
_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  0.0  0.58  1.0
  Sn  Sn1  1  0.0  0.0  0.66  1.0
  Sn  Sn2  1  0.53  0.67  0.44  1.0
  Ir  Ir3  1  0.53  0.67  0.74  1.0

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