data_ReIrPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.7
_cell_length_b   2.7
_cell_length_c   9.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.72
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ReIrPd2
_chemical_formula_sum   'Re1 Ir1 Pd2'
_cell_volume   61.13
_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
  Re  Re3  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.0  0.0  0.78  1.0
  Pd  Pd1  1  0.38  0.0  0.2  1.0
  Pd  Pd2  1  0.38  0.0  0.35  1.0

data_ReIrPd2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.7
_cell_length_b   4.74
_cell_length_c   9.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   ReIrPd2
_chemical_formula_sum   'Re2 Ir2 Pd4'
_cell_volume   122.28
_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
  Re  Re0  2  0.0  0.0  0.0  1.0
  Ir  Ir1  2  0.0  0.0  0.78  1.0
  Pd  Pd2  2  0.38  0.0  0.2  1.0
  Pd  Pd3  2  0.38  0.0  0.35  1.0

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