data_Zr3Ir4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.38
_cell_length_b   7.38
_cell_length_c   7.38
_cell_angle_alpha   113.8
_cell_angle_beta   113.8
_cell_angle_gamma   113.8
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Ir4
_chemical_formula_sum   'Zr6 Ir8'
_cell_volume   247.59
_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
  Zr  Zr8  1  0.59  0.91  0.54  1.0
  Zr  Zr9  1  0.55  0.42  0.54  1.0
  Zr  Zr10  1  0.86  0.66  0.54  1.0
  Zr  Zr11  1  0.41  0.09  0.07  1.0
  Zr  Zr12  1  0.45  0.58  0.07  1.0
  Zr  Zr13  1  0.14  0.34  0.07  1.0
  Ir  Ir0  1  0.0  0.0  0.81  1.0
  Ir  Ir1  1  0.0  0.0  0.0  1.0
  Ir  Ir2  1  0.97  0.56  0.09  1.0
  Ir  Ir3  1  0.36  0.33  0.09  1.0
  Ir  Ir4  1  0.67  0.11  0.09  1.0
  Ir  Ir5  1  0.03  0.44  0.52  1.0
  Ir  Ir6  1  0.64  0.67  0.52  1.0
  Ir  Ir7  1  0.33  0.89  0.52  1.0

data_Zr3Ir4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.61
_cell_length_b   7.38
_cell_length_c   7.38
_cell_angle_alpha   113.8
_cell_angle_beta   104.69
_cell_angle_gamma   104.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Ir4
_chemical_formula_sum   'Zr6 Ir8'
_cell_volume   247.59
_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
  Zr  Zr0  1  0.07  0.62  0.5  1.0
  Zr  Zr1  1  0.07  0.67  0.99  1.0
  Zr  Zr2  1  0.07  0.93  0.74  1.0
  Zr  Zr3  1  0.54  0.68  0.88  1.0
  Zr  Zr4  1  0.54  0.95  0.63  1.0
  Zr  Zr5  1  0.54  0.99  0.12  1.0
  Ir  Ir6  1  0.0  0.0  0.0  1.0
  Ir  Ir7  1  0.09  0.12  0.53  1.0
  Ir  Ir8  1  0.09  0.73  0.76  1.0
  Ir  Ir9  1  0.09  0.42  0.98  1.0
  Ir  Ir10  1  0.52  0.19  0.63  1.0
  Ir  Ir11  1  0.52  0.49  0.08  1.0
  Ir  Ir12  1  0.52  0.88  0.85  1.0
  Ir  Ir13  1  0.81  0.81  0.81  1.0

Zr Zr Zr Zr Zr Zr Ir Ir Ir Ir Ir Ir Ir Ir
Zr Zr Zr Zr Zr Zr Ir Ir Ir Ir Ir Ir Ir Ir 0 13 o o o 0 12 o o o 1 12 o o o 2 6 + + o 2 12 o o o 2 11 + o o 3 9 o o o 3 10 o o o 4 9 o o o 5 9 o o o 5 6 o o - 5 8 - o o 6 7 o o + 6 9 o o + 6 12 - - o 8 13 + o o 10 11 + o o 