data_AlIn2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08
_cell_length_b   5.08
_cell_length_c   5.08
_cell_angle_alpha   130.74
_cell_angle_beta   130.74
_cell_angle_gamma   72.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlIn2Ir
_chemical_formula_sum   'Al1 In2 Ir1'
_cell_volume   73.71
_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  0.0  1.0
  In  In1  1  0.12  0.0  0.05  1.0
  In  In2  1  0.0  0.12  0.05  1.0
  Ir  Ir3  1  0.0  0.0  0.11  1.0

data_AlIn2Ir
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.99
_cell_length_b   5.99
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   126.12
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AlIn2Ir
_chemical_formula_sum   'Al2 In4 Ir2'
_cell_volume   147.43
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  In  In1  4  0.01  0.06  0.07  1.0
  Ir  Ir2  2  0.39  0.5  0.89  1.0

Al In In Ir
Al In In Ir 0 2 o o o 0 1 o o o 0 3 o o o 