data_Zn3Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.3
_cell_length_b   13.15
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3Ir
_chemical_formula_sum   'Zn18 Ir6'
_cell_volume   339.39
_cell_formula_units_Z   6
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
  Zn  Zn6  1  0.32  0.17  0.11  1.0
  Zn  Zn7  1  0.32  0.98  0.11  1.0
  Zn  Zn8  1  0.32  0.58  0.3  1.0
  Zn  Zn9  1  0.33  0.0  0.56  1.0
  Zn  Zn10  1  0.33  0.75  0.76  1.0
  Zn  Zn11  1  0.33  0.41  0.76  1.0
  Zn  Zn12  1  0.0  0.0  0.21  1.0
  Zn  Zn13  1  0.0  0.8  0.21  1.0
  Zn  Zn14  1  0.0  0.36  0.21  1.0
  Zn  Zn15  1  0.98  0.17  0.11  1.0
  Zn  Zn16  1  0.98  0.98  0.11  1.0
  Zn  Zn17  1  0.98  0.58  0.3  1.0
  Zn  Zn18  1  0.97  0.0  0.56  1.0
  Zn  Zn19  1  0.97  0.75  0.76  1.0
  Zn  Zn20  1  0.97  0.41  0.76  1.0
  Zn  Zn21  1  0.65  0.58  0.65  1.0
  Zn  Zn22  1  0.65  0.22  0.66  1.0
  Zn  Zn23  1  0.65  0.94  0.66  1.0
  Ir  Ir0  1  0.0  0.58  0.72  1.0
  Ir  Ir1  1  0.0  0.21  0.69  1.0
  Ir  Ir2  1  0.0  0.95  0.69  1.0
  Ir  Ir3  1  0.65  0.0  0.15  1.0
  Ir  Ir4  1  0.65  0.78  0.18  1.0
  Ir  Ir5  1  0.65  0.37  0.18  1.0

data_Zn3Ir
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.87
_cell_length_b   5.3
_cell_length_c   13.15
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3Ir
_chemical_formula_sum   'Zn18 Ir6'
_cell_volume   339.39
_cell_formula_units_Z   6
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
  Zn  Zn0  1  0.11  0.32  0.17  1.0
  Zn  Zn1  1  0.11  0.32  0.98  1.0
  Zn  Zn2  1  0.11  0.98  0.17  1.0
  Zn  Zn3  1  0.11  0.98  0.98  1.0
  Zn  Zn4  1  0.21  -0.0  0.36  1.0
  Zn  Zn5  1  0.21  -0.0  0.8  1.0
  Zn  Zn6  1  0.21  0.0  0.0  1.0
  Zn  Zn7  1  0.3  0.32  0.58  1.0
  Zn  Zn8  1  0.3  0.98  0.58  1.0
  Zn  Zn9  1  0.56  0.33  0.0  1.0
  Zn  Zn10  1  0.56  0.97  0.0  1.0
  Zn  Zn11  1  0.65  0.65  0.58  1.0
  Zn  Zn12  1  0.66  0.65  0.22  1.0
  Zn  Zn13  1  0.66  0.65  0.94  1.0
  Zn  Zn14  1  0.76  0.33  0.41  1.0
  Zn  Zn15  1  0.76  0.33  0.75  1.0
  Zn  Zn16  1  0.76  0.97  0.41  1.0
  Zn  Zn17  1  0.76  0.97  0.75  1.0
  Ir  Ir18  1  0.15  0.65  0.0  1.0
  Ir  Ir19  1  0.18  0.65  0.37  1.0
  Ir  Ir20  1  0.18  0.65  0.78  1.0
  Ir  Ir21  1  0.69  -0.0  0.95  1.0
  Ir  Ir22  1  0.69  -0.0  0.21  1.0
  Ir  Ir23  1  0.72  -0.0  0.58  1.0

Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Ir Ir Ir Ir Ir Ir
Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Zn Ir Ir Ir Ir Ir Ir 0 9 - o o 1 6 o + o 1 10 - o o 1 21 o + o 1 3 o + o 2 11 - o o 3 20 o - o 3 12 - o o 3 17 o - o 4 13 - o o 5 14 - o o 6 10 - - o 6 21 - o o 7 22 - o o 7 13 - o - 8 23 - o o 8 14 - o - 9 19 + o - 10 21 o + o 11 18 + o o 12 20 + - o 12 17 o - o 13 18 + o o 14 18 + o o 15 18 + o o 16 19 + o o 17 20 + o o 