data_ZrFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.42
_cell_length_b   7.68
_cell_length_c   5.56
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFe
_chemical_formula_sum   'Zr12 Fe12'
_cell_volume   402.24
_cell_formula_units_Z   12
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  Zr12  1  0.38  0.99  0.39  1.0
  Zr  Zr13  1  0.04  0.69  0.17  1.0
  Zr  Zr14  1  0.04  0.15  0.39  1.0
  Zr  Zr15  1  0.38  0.53  0.17  1.0
  Zr  Zr16  1  0.86  0.09  0.39  1.0
  Zr  Zr17  1  0.56  0.59  0.17  1.0
  Zr  Zr18  1  0.56  0.93  0.39  1.0
  Zr  Zr19  1  0.86  0.75  0.17  1.0
  Zr  Zr20  1  0.72  0.92  0.0  1.0
  Zr  Zr21  1  0.7  0.76  0.78  1.0
  Zr  Zr22  1  0.7  0.76  0.0  1.0
  Zr  Zr23  1  0.72  0.92  0.78  1.0
  Fe  Fe0  1  0.2  0.7  0.39  1.0
  Fe  Fe1  1  0.21  0.97  0.17  1.0
  Fe  Fe2  1  0.21  0.87  0.39  1.0
  Fe  Fe3  1  0.2  0.81  0.17  1.0
  Fe  Fe4  1  0.05  0.51  0.39  1.0
  Fe  Fe5  1  0.36  0.17  0.17  1.0
  Fe  Fe6  1  0.36  0.35  0.39  1.0
  Fe  Fe7  1  0.05  0.33  0.17  1.0
  Fe  Fe8  1  0.48  0.92  0.0  1.0
  Fe  Fe9  1  0.94  0.76  0.78  1.0
  Fe  Fe10  1  0.94  0.76  0.0  1.0
  Fe  Fe11  1  0.48  0.92  0.78  1.0

data_ZrFe
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.56
_cell_length_b   7.68
_cell_length_c   9.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFe
_chemical_formula_sum   'Zr12 Fe12'
_cell_volume   402.24
_cell_formula_units_Z   12
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  -0.0  0.24  0.3  1.0
  Zr  Zr1  1  -0.0  0.08  0.28  1.0
  Zr  Zr2  1  0.22  0.08  0.28  1.0
  Zr  Zr3  1  0.22  0.24  0.3  1.0
  Zr  Zr4  1  0.61  0.01  0.62  1.0
  Zr  Zr5  1  0.61  0.07  0.44  1.0
  Zr  Zr6  1  0.61  0.85  0.96  1.0
  Zr  Zr7  1  0.61  0.91  0.14  1.0
  Zr  Zr8  1  0.83  0.25  0.14  1.0
  Zr  Zr9  1  0.83  0.31  0.96  1.0
  Zr  Zr10  1  0.83  0.41  0.44  1.0
  Zr  Zr11  1  0.83  0.47  0.62  1.0
  Fe  Fe12  1  -0.0  0.24  0.06  1.0
  Fe  Fe13  1  -0.0  0.08  0.52  1.0
  Fe  Fe14  1  0.22  0.08  0.52  1.0
  Fe  Fe15  1  0.22  0.24  0.06  1.0
  Fe  Fe16  1  0.61  0.13  0.79  1.0
  Fe  Fe17  1  0.61  0.3  0.8  1.0
  Fe  Fe18  1  0.61  0.49  0.95  1.0
  Fe  Fe19  1  0.61  0.65  0.64  1.0
  Fe  Fe20  1  0.83  0.03  0.79  1.0
  Fe  Fe21  1  0.83  0.19  0.8  1.0
  Fe  Fe22  1  0.83  0.67  0.95  1.0
  Fe  Fe23  1  0.83  0.83  0.64  1.0

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