data_PIr2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   2.91
_cell_length_c   9.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   123.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PIr2Cl
_chemical_formula_sum   'P1 Ir2 Cl1'
_cell_volume   68.94
_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
  P  P3  1  0.0  0.0  0.39  1.0
  Ir  Ir1  1  0.0  0.0  0.66  1.0
  Ir  Ir2  1  0.39  0.0  0.3  1.0
  Cl  Cl0  1  0.39  0.0  0.93  1.0

data_PIr2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.77
_cell_length_b   2.91
_cell_length_c   9.71
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   118.46
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PIr2Cl
_chemical_formula_sum   'P1 Ir2 Cl1'
_cell_volume   68.94
_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
  P  P0  1  0.0  0.0  0.39  1.0
  Ir  Ir1  1  0.0  0.0  0.66  1.0
  Ir  Ir2  1  0.0  0.39  0.3  1.0
  Cl  Cl3  1  0.0  0.39  0.93  1.0

P Ir Ir Cl
P Ir Ir Cl 0 2 o o o 0 1 o o o 1 1 + + o 1 1 o + o 1 1 + o o 1 3 - o o 1 3 o o o 3 3 + + o 3 3 o + o 3 3 + o o 