data_AlGa2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   130.92
_cell_angle_beta   130.92
_cell_angle_gamma   71.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlGa2Ir
_chemical_formula_sum   'Al1 Ga2 Ir1'
_cell_volume   59.8
_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
  Ga  Ga1  1  0.97  0.0  0.92  1.0
  Ga  Ga2  1  0.0  0.0  0.84  1.0
  Ir  Ir3  1  0.0  0.97  0.92  1.0

data_AlGa2Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   4.75
_cell_angle_alpha   114.54
_cell_angle_beta   114.54
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlGa2Ir
_chemical_formula_sum   'Al1 Ga2 Ir1'
_cell_volume   59.8
_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
  Ga  Ga1  1  0.08  0.0  0.05  1.0
  Ga  Ga2  1  0.16  0.0  0.16  1.0
  Ir  Ir3  1  0.05  0.97  0.05  1.0

Al Ga Ga Ir
Al Ga Ga Ir 0 1 - o - 0 3 o - - 1 3 + - o 1 2 + o o 2 3 o - o 