data_Si10P5Ir4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.98
_cell_length_b   12.98
_cell_length_c   3.66
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si10P5Ir4
_chemical_formula_sum   'Si20 P10 Ir8'
_cell_volume   616.14
_cell_formula_units_Z   2
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
  Si  Si18  1  0.85  0.64  0.0  1.0
  Si  Si19  1  0.13  0.35  0.0  1.0
  Si  Si20  1  0.35  0.85  0.0  1.0
  Si  Si21  1  0.64  0.13  0.0  1.0
  Si  Si22  1  0.92  0.53  0.0  1.0
  Si  Si23  1  0.06  0.45  0.0  1.0
  Si  Si24  1  0.45  0.92  0.0  1.0
  Si  Si25  1  0.53  0.06  0.0  1.0
  Si  Si26  1  0.57  0.02  0.0  1.0
  Si  Si27  1  0.42  0.96  0.0  1.0
  Si  Si28  1  0.02  0.42  0.0  1.0
  Si  Si29  1  0.96  0.57  0.0  1.0
  Si  Si30  1  0.48  0.68  0.83  1.0
  Si  Si31  1  0.5  0.3  0.83  1.0
  Si  Si32  1  0.3  0.48  0.83  1.0
  Si  Si33  1  0.68  0.5  0.83  1.0
  Si  Si34  1  0.01  0.17  0.83  1.0
  Si  Si35  1  0.97  0.81  0.83  1.0
  Si  Si36  1  0.17  0.97  0.83  1.0
  Si  Si37  1  0.81  0.01  0.83  1.0
  P  P8  1  0.0  0.0  0.0  1.0
  P  P9  1  0.49  0.49  0.0  1.0
  P  P10  1  0.85  0.64  0.83  1.0
  P  P11  1  0.13  0.34  0.83  1.0
  P  P12  1  0.34  0.85  0.83  1.0
  P  P13  1  0.64  0.13  0.83  1.0
  P  P14  1  0.96  0.47  0.83  1.0
  P  P15  1  0.02  0.51  0.83  1.0
  P  P16  1  0.51  0.96  0.83  1.0
  P  P17  1  0.47  0.02  0.83  1.0
  Ir  Ir0  1  0.93  0.11  0.0  1.0
  Ir  Ir1  1  0.05  0.88  0.0  1.0
  Ir  Ir2  1  0.88  0.93  0.0  1.0
  Ir  Ir3  1  0.11  0.05  0.0  1.0
  Ir  Ir4  1  0.56  0.6  0.0  1.0
  Ir  Ir5  1  0.42  0.39  0.0  1.0
  Ir  Ir6  1  0.6  0.42  0.0  1.0
  Ir  Ir7  1  0.39  0.56  0.0  1.0

data_Si10P5Ir4
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   12.98
_cell_length_c   12.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Si10P5Ir4
_chemical_formula_sum   'Si20 P10 Ir8'
_cell_volume   616.14
_cell_formula_units_Z   2
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
  Si  Si0  1  0.0  0.57  0.02  1.0
  Si  Si1  1  0.0  0.92  0.53  1.0
  Si  Si2  1  0.0  0.53  0.06  1.0
  Si  Si3  1  0.0  0.96  0.57  1.0
  Si  Si4  1  0.0  0.64  0.13  1.0
  Si  Si5  1  0.0  0.85  0.64  1.0
  Si  Si6  1  0.0  0.13  0.35  1.0
  Si  Si7  1  0.0  0.35  0.85  1.0
  Si  Si8  1  0.0  0.02  0.42  1.0
  Si  Si9  1  0.0  0.45  0.92  1.0
  Si  Si10  1  0.0  0.06  0.45  1.0
  Si  Si11  1  0.0  0.42  0.96  1.0
  Si  Si12  1  0.83  0.01  0.17  1.0
  Si  Si13  1  0.83  0.17  0.97  1.0
  Si  Si14  1  0.83  0.3  0.48  1.0
  Si  Si15  1  0.83  0.48  0.68  1.0
  Si  Si16  1  0.83  0.5  0.3  1.0
  Si  Si17  1  0.83  0.68  0.5  1.0
  Si  Si18  1  0.83  0.81  0.01  1.0
  Si  Si19  1  0.83  0.97  0.81  1.0
  P  P20  1  0.0  0.0  0.0  1.0
  P  P21  1  0.0  0.49  0.49  1.0
  P  P22  1  0.83  0.02  0.51  1.0
  P  P23  1  0.83  0.13  0.34  1.0
  P  P24  1  0.83  0.34  0.85  1.0
  P  P25  1  0.83  0.47  0.02  1.0
  P  P26  1  0.83  0.51  0.96  1.0
  P  P27  1  0.83  0.64  0.13  1.0
  P  P28  1  0.83  0.85  0.64  1.0
  P  P29  1  0.83  0.96  0.47  1.0
  Ir  Ir30  1  0.0  0.11  0.05  1.0
  Ir  Ir31  1  0.0  0.39  0.56  1.0
  Ir  Ir32  1  0.0  0.56  0.6  1.0
  Ir  Ir33  1  0.0  0.93  0.11  1.0
  Ir  Ir34  1  0.0  0.05  0.88  1.0
  Ir  Ir35  1  0.0  0.42  0.39  1.0
  Ir  Ir36  1  0.0  0.6  0.42  1.0
  Ir  Ir37  1  0.0  0.88  0.93  1.0

Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si P P P P P P P P P P Ir Ir Ir Ir Ir Ir Ir Ir
Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si Si P P P P P P P P P P Ir Ir Ir Ir Ir Ir Ir Ir 0 22 o o - 1 23 o o - 2 24 o o - 3 25 o o - 4 11 o o o 5 10 o o o 6 9 o o o 7 8 o o o 12 34 o o + 13 35 o o + 14 37 o o + 15 36 o o + 16 30 - o + 17 31 + o + 18 33 o + + 19 32 o - + 20 32 - - o 20 30 - o o 20 31 o - o 20 33 o o o 21 35 o o o 21 37 o o o 21 36 o o o 21 34 o o o 26 27 + o o 28 29 o + o 