data_IrPd2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   9.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   121.24
_symmetry_Int_Tables_number   1
_chemical_formula_structural   IrPd2Br
_chemical_formula_sum   'Ir1 Pd2 Br1'
_cell_volume   66.99
_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
  Ir  Ir1  1  0.43  0.0  0.28  1.0
  Pd  Pd2  1  0.0  0.0  0.04  1.0
  Pd  Pd3  1  0.43  0.0  0.91  1.0
  Br  Br0  1  0.0  0.0  0.53  1.0

data_IrPd2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   2.92
_cell_length_b   5.0
_cell_length_c   9.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   IrPd2Br
_chemical_formula_sum   'Ir2 Pd4 Br2'
_cell_volume   134.02
_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
  Pd  Pd0  2  0.0  0.0  0.96  1.0
  Pd  Pd1  2  0.07  0.5  0.09  1.0
  Ir  Ir2  2  0.07  0.5  0.72  1.0
  Br  Br3  2  0.0  0.0  0.47  1.0

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