data_AlIrPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99
_cell_length_b   4.4
_cell_length_c   4.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlIrPd2
_chemical_formula_sum   'Al1 Ir1 Pd2'
_cell_volume   59.21
_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
  Ir  Ir1  1  0.5  0.2  0.0  1.0
  Pd  Pd2  1  0.5  0.0  0.25  1.0
  Pd  Pd3  1  0.0  0.2  0.25  1.0

data_AlIrPd2
_symmetry_space_group_name_H-M   Pm
_cell_length_a   4.4
_cell_length_b   2.99
_cell_length_c   4.5
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   AlIrPd2
_chemical_formula_sum   'Al1 Ir1 Pd2'
_cell_volume   59.21
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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
  Pd  Pd1  1  0.0  0.5  0.25  1.0
  Pd  Pd2  1  0.2  0.0  0.25  1.0
  Ir  Ir3  1  0.2  0.5  0.0  1.0

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