data_SrIr2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.33
_cell_length_b   3.33
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrIr2Pd
_chemical_formula_sum   'Sr1 Ir2 Pd1'
_cell_volume   79.63
_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
  Sr  Sr3  1  0.0  0.0  0.38  1.0
  Ir  Ir0  1  0.67  0.67  0.54  1.0
  Ir  Ir1  1  0.0  0.0  0.59  1.0
  Pd  Pd2  1  0.67  0.67  0.26  1.0

data_SrIr2Pd
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.71
_cell_length_b   4.71
_cell_length_c   7.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   SrIr2Pd
_chemical_formula_sum   'Sr2 Ir4 Pd2'
_cell_volume   159.26
_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
  Sr  Sr0  2  0.0  0.0  0.38  1.0
  Ir  Ir1  2  0.0  0.0  0.59  1.0
  Pd  Pd2  2  0.17  0.5  0.26  1.0
  Ir  Ir3  2  0.17  0.5  0.54  1.0

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