data_Ca2P4Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.65
_cell_length_b   11.65
_cell_length_c   3.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2P4Ir
_chemical_formula_sum   'Ca6 P12 Ir3'
_cell_volume   454.04
_cell_formula_units_Z   3
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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.83  0.36  0.93  1.0
  Ca  Ca2  1  0.0  0.73  0.93  1.0
  Ca  Ca3  1  0.21  0.11  0.93  1.0
  Ca  Ca4  1  0.03  0.98  0.93  1.0
  Ca  Ca5  1  0.59  0.0  0.93  1.0
  P  P9  1  0.12  0.45  0.93  1.0
  P  P10  1  0.95  0.64  0.93  1.0
  P  P11  1  0.75  0.0  0.93  1.0
  P  P12  1  0.52  0.02  0.93  1.0
  P  P13  1  0.35  0.07  0.93  1.0
  P  P14  1  0.95  0.0  0.93  1.0
  P  P15  1  0.07  0.76  0.0  1.0
  P  P16  1  0.07  0.54  0.0  1.0
  P  P17  1  0.86  0.88  0.0  1.0
  P  P18  1  0.9  0.33  0.0  1.0
  P  P19  1  0.9  0.55  0.0  1.0
  P  P20  1  0.69  0.21  0.0  1.0
  Ir  Ir6  1  0.74  0.38  0.0  1.0
  Ir  Ir7  1  0.57  0.71  0.0  1.0
  Ir  Ir8  1  0.52  0.0  0.0  1.0

data_Ca2P4Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   11.65
_cell_length_c   11.65
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca2P4Ir
_chemical_formula_sum   'Ca6 P12 Ir3'
_cell_volume   454.04
_cell_formula_units_Z   3
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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.93  -0.0  0.73  1.0
  Ca  Ca2  1  0.93  0.03  0.98  1.0
  Ca  Ca3  1  0.93  0.21  0.11  1.0
  Ca  Ca4  1  0.93  0.59  0.0  1.0
  Ca  Ca5  1  0.93  0.83  0.36  1.0
  P  P6  1  -0.0  0.86  0.88  1.0
  P  P7  1  -0.0  0.9  0.33  1.0
  P  P8  1  -0.0  0.07  0.76  1.0
  P  P9  1  -0.0  0.69  0.21  1.0
  P  P10  1  -0.0  0.9  0.55  1.0
  P  P11  1  -0.0  0.07  0.54  1.0
  P  P12  1  0.93  0.12  0.45  1.0
  P  P13  1  0.93  0.35  0.07  1.0
  P  P14  1  0.93  0.52  0.02  1.0
  P  P15  1  0.93  0.75  0.0  1.0
  P  P16  1  0.93  0.95  0.64  1.0
  P  P17  1  0.93  0.95  0.0  1.0
  Ir  Ir18  1  -0.0  0.74  0.38  1.0
  Ir  Ir19  1  -0.0  0.57  0.71  1.0
  Ir  Ir20  1  0.0  0.52  0.0  1.0

Ca Ca Ca Ca Ca Ca P P P P P P P P P P P P Ir Ir Ir
Ca Ca Ca Ca Ca Ca P P P P P P P P P P P P Ir Ir Ir 0 11 - o - 0 4 o - - 0 3 o o - 0 14 - - o 1 18 o o + 1 15 o o + 1 17 o o + 2 7 - o o 2 12 o o + 3 4 o - o 3 10 o o o 5 20 o o + 5 9 o o o 5 8 o o o 5 17 o o + 5 19 o - + 6 13 o o + 7 16 o o + 8 14 o - + 8 11 o o o 8 19 o - + 9 20 o o + 9 17 o o + 11 14 o - + 14 19 o o o 15 17 o o o 17 18 o o o 19 20 o + o 