data_Ir2PdBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91
_cell_length_b   4.91
_cell_length_c   4.89
_cell_angle_alpha   103.56
_cell_angle_beta   103.56
_cell_angle_gamma   34.19
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir2PdBr
_chemical_formula_sum   'Ir2 Pd1 Br1'
_cell_volume   64.18
_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  0.66  0.0  0.21  1.0
  Ir  Ir2  1  0.52  0.0  0.53  1.0
  Pd  Pd3  1  0.09  0.0  0.37  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ir2PdBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.89
_cell_length_b   4.89
_cell_length_c   4.91
_cell_angle_alpha   103.56
_cell_angle_beta   107.1
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ir2PdBr
_chemical_formula_sum   'Ir2 Pd1 Br1'
_cell_volume   64.18
_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  Ir0  1  0.0  0.21  0.66  1.0
  Pd  Pd1  1  0.0  0.37  0.09  1.0
  Ir  Ir2  1  0.0  0.53  0.52  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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