data_Zr2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.64
_cell_length_b   4.52
_cell_length_c   8.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2Ir
_chemical_formula_sum   'Zr8 Ir4'
_cell_volume   248.74
_cell_formula_units_Z   4
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  Zr4  1  0.04  0.13  0.45  1.0
  Zr  Zr5  1  0.02  0.13  0.85  1.0
  Zr  Zr6  1  0.3  0.39  0.7  1.0
  Zr  Zr7  1  0.28  0.39  0.6  1.0
  Zr  Zr8  1  0.36  0.13  0.69  1.0
  Zr  Zr9  1  0.33  0.13  0.59  1.0
  Zr  Zr10  1  0.62  0.39  0.44  1.0
  Zr  Zr11  1  0.59  0.39  0.84  1.0
  Ir  Ir0  1  0.62  0.13  0.57  1.0
  Ir  Ir1  1  0.7  0.39  0.43  1.0
  Ir  Ir2  1  0.94  0.13  0.87  1.0
  Ir  Ir3  1  0.02  0.39  0.72  1.0

data_Zr2Ir
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.52
_cell_length_b   6.64
_cell_length_c   8.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Zr2Ir
_chemical_formula_sum   'Zr8 Ir4'
_cell_volume   248.74
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.37  0.52  0.94  1.0
  Zr  Zr1  2  0.37  0.54  0.05  1.0
  Zr  Zr2  2  0.37  0.2  0.2  1.0
  Zr  Zr3  2  0.37  0.22  0.81  1.0
  Ir  Ir4  2  0.37  0.12  0.22  1.0
  Ir  Ir5  2  0.37  0.8  0.93  1.0

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