data_PIr5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   4.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PIr5
_chemical_formula_sum   'P1 Ir5'
_cell_volume   101.13
_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
  P  P5  1  0.0  0.0  0.0  1.0
  Ir  Ir0  1  0.56  0.48  0.0  1.0
  Ir  Ir1  1  0.0  0.95  0.0  1.0
  Ir  Ir2  1  0.72  0.21  0.23  1.0
  Ir  Ir3  1  0.28  0.21  0.23  1.0
  Ir  Ir4  1  0.56  0.0  0.23  1.0

data_PIr5
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.47
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PIr5
_chemical_formula_sum   'P1 Ir5'
_cell_volume   101.13
_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
  P  P0  1  0.0  0.0  0.0  1.0
  Ir  Ir1  1  -0.0  0.56  0.48  1.0
  Ir  Ir2  1  -0.0  0.0  0.95  1.0
  Ir  Ir3  1  0.23  0.28  0.21  1.0
  Ir  Ir4  1  0.23  0.56  0.0  1.0
  Ir  Ir5  1  0.23  0.72  0.21  1.0

P Ir Ir Ir Ir Ir
P Ir Ir Ir Ir Ir 0 2 o - o 0 4 o o o 1 4 o o o 2 4 o + o 3 5 o o o 