data_Ca4Ir5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.28
_cell_length_b   8.28
_cell_length_c   5.82
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4Ir5
_chemical_formula_sum   'Ca8 Ir10'
_cell_volume   345.58
_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
  Ca  Ca0  1  0.0  0.0  0.91  1.0
  Ca  Ca1  1  0.0  0.0  0.0  1.0
  Ca  Ca2  1  0.46  0.54  0.36  1.0
  Ca  Ca3  1  0.35  0.0  0.36  1.0
  Ca  Ca4  1  0.32  0.63  0.36  1.0
  Ca  Ca5  1  0.68  0.63  0.45  1.0
  Ca  Ca6  1  0.93  0.0  0.45  1.0
  Ca  Ca7  1  0.54  0.54  0.45  1.0
  Ir  Ir8  1  0.75  0.76  0.36  1.0
  Ir  Ir9  1  0.78  0.0  0.36  1.0
  Ir  Ir10  1  0.61  0.41  0.36  1.0
  Ir  Ir11  1  0.39  0.41  0.45  1.0
  Ir  Ir12  1  0.5  0.0  0.45  1.0
  Ir  Ir13  1  0.25  0.76  0.45  1.0
  Ir  Ir14  1  0.0  0.78  0.91  1.0
  Ir  Ir15  1  0.14  0.39  0.0  1.0
  Ir  Ir16  1  0.14  0.39  0.91  1.0
  Ir  Ir17  1  0.0  0.78  0.0  1.0

data_Ca4Ir5
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.82
_cell_length_b   8.28
_cell_length_c   8.28
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ca4Ir5
_chemical_formula_sum   'Ca8 Ir10'
_cell_volume   345.58
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ca  Ca1  1  0.36  0.32  0.63  1.0
  Ca  Ca2  1  0.36  0.35  0.0  1.0
  Ca  Ca3  1  0.36  0.46  0.54  1.0
  Ca  Ca4  1  0.45  0.54  0.54  1.0
  Ca  Ca5  1  0.45  0.68  0.63  1.0
  Ca  Ca6  1  0.45  0.93  0.0  1.0
  Ca  Ca7  1  0.91  0.0  0.0  1.0
  Ir  Ir8  1  -0.0  0.14  0.39  1.0
  Ir  Ir9  1  0.0  0.0  0.78  1.0
  Ir  Ir10  1  0.36  0.61  0.41  1.0
  Ir  Ir11  1  0.36  0.75  0.76  1.0
  Ir  Ir12  1  0.36  0.78  0.0  1.0
  Ir  Ir13  1  0.45  0.25  0.76  1.0
  Ir  Ir14  1  0.45  0.39  0.41  1.0
  Ir  Ir15  1  0.45  0.5  0.0  1.0
  Ir  Ir16  1  0.91  0.0  0.78  1.0
  Ir  Ir17  1  0.91  0.14  0.39  1.0

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