data_Zr2Ir3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.28
_cell_length_b   5.41
_cell_length_c   8.02
_cell_angle_alpha   62.13
_cell_angle_beta   41.11
_cell_angle_gamma   76.76
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Ir3
_chemical_formula_sum   'Zr4 Ir6'
_cell_volume   179.45
_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  Zr6  1  0.94  0.26  0.85  1.0
  Zr  Zr7  1  0.07  0.01  0.85  1.0
  Zr  Zr8  1  0.19  0.69  0.35  1.0
  Zr  Zr9  1  0.82  0.57  0.35  1.0
  Ir  Ir0  1  0.98  0.04  0.17  1.0
  Ir  Ir1  1  0.03  0.22  0.17  1.0
  Ir  Ir2  1  0.23  0.53  0.67  1.0
  Ir  Ir3  1  0.28  0.36  0.67  1.0
  Ir  Ir4  1  0.5  0.63  0.99  1.0
  Ir  Ir5  1  0.25  0.32  0.48  1.0

data_Zr2Ir3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.41
_cell_length_b   5.41
_cell_length_c   7.28
_cell_angle_alpha   103.24
_cell_angle_beta   103.24
_cell_angle_gamma   112.6
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Ir3
_chemical_formula_sum   'Zr4 Ir6'
_cell_volume   179.45
_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  0.35  0.31  0.54  1.0
  Zr  Zr1  1  0.35  0.43  0.17  1.0
  Zr  Zr2  1  0.85  0.74  0.79  1.0
  Zr  Zr3  1  0.85  0.99  0.92  1.0
  Ir  Ir4  1  0.17  0.78  0.2  1.0
  Ir  Ir5  1  0.17  0.96  0.15  1.0
  Ir  Ir6  1  0.48  0.68  0.73  1.0
  Ir  Ir7  1  0.67  0.47  0.9  1.0
  Ir  Ir8  1  0.67  0.64  0.95  1.0
  Ir  Ir9  1  0.99  0.37  0.49  1.0

Zr Zr Zr Zr Ir Ir Ir Ir Ir Ir
Zr Zr Zr Zr Ir Ir Ir Ir Ir Ir 0 1 + o o 0 9 + o o 0 7 + o o 1 3 - - + 1 9 o o o 2 8 o o - 2 9 o o o 2 3 - o o 3 7 o o o 3 6 o o o 3 5 + o o 3 4 o + o 4 5 + o o 6 7 o o o 7 9 o o o 8 9 o o + 