data_PIrBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83
_cell_length_b   6.83
_cell_length_c   6.83
_cell_angle_alpha   149.17
_cell_angle_beta   134.25
_cell_angle_gamma   56.18
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PIrBr2
_chemical_formula_sum   'P1 Ir1 Br2'
_cell_volume   116.12
_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  0.31  1.0
  Ir  Ir2  1  0.0  0.65  0.02  1.0
  Br  Br0  1  0.82  0.0  0.6  1.0
  Br  Br1  1  0.0  0.0  0.12  1.0

data_PIrBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   5.31
_cell_length_c   6.83
_cell_angle_alpha   112.87
_cell_angle_beta   105.41
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PIrBr2
_chemical_formula_sum   'P1 Ir1 Br2'
_cell_volume   116.12
_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  0.31  0.31  1.0
  Ir  Ir1  1  0.35  0.37  0.37  1.0
  Br  Br2  1  0.0  0.12  0.12  1.0
  Br  Br3  1  0.0  0.6  0.79  1.0

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