data_Zr9Fe4Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.56
_cell_length_b   8.56
_cell_length_c   8.46
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr9Fe4Mo
_chemical_formula_sum   'Zr18 Fe8 Mo2'
_cell_volume   537.58
_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  Zr10  1  0.18  0.99  0.46  1.0
  Zr  Zr11  1  0.0  0.85  0.46  1.0
  Zr  Zr12  1  0.82  0.99  0.46  1.0
  Zr  Zr13  1  0.1  0.42  0.7  1.0
  Zr  Zr14  1  0.28  0.57  0.7  1.0
  Zr  Zr15  1  0.47  0.42  0.7  1.0
  Zr  Zr16  1  0.28  0.57  0.0  1.0
  Zr  Zr17  1  0.1  0.42  0.0  1.0
  Zr  Zr18  1  0.47  0.42  0.0  1.0
  Zr  Zr19  1  0.0  0.85  0.77  1.0
  Zr  Zr20  1  0.18  0.99  0.77  1.0
  Zr  Zr21  1  0.82  0.99  0.77  1.0
  Zr  Zr22  1  0.65  0.41  0.12  1.0
  Zr  Zr23  1  0.28  0.59  0.12  1.0
  Zr  Zr24  1  0.91  0.41  0.12  1.0
  Zr  Zr25  1  0.63  0.0  0.35  1.0
  Zr  Zr26  1  0.0  0.83  0.35  1.0
  Zr  Zr27  1  0.37  0.0  0.35  1.0
  Fe  Fe0  1  0.29  0.74  0.12  1.0
  Fe  Fe1  1  0.28  0.95  0.12  1.0
  Fe  Fe2  1  0.27  0.74  0.12  1.0
  Fe  Fe3  1  0.99  0.68  0.35  1.0
  Fe  Fe4  1  0.0  0.47  0.35  1.0
  Fe  Fe5  1  0.01  0.68  0.35  1.0
  Fe  Fe6  1  0.0  0.0  0.0  1.0
  Fe  Fe7  1  0.0  0.0  0.23  1.0
  Mo  Mo8  1  0.0  0.94  0.12  1.0
  Mo  Mo9  1  0.28  0.47  0.35  1.0

data_Zr9Fe4Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.46
_cell_length_b   8.56
_cell_length_c   8.56
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr9Fe4Mo
_chemical_formula_sum   'Zr18 Fe8 Mo2'
_cell_volume   537.58
_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  0.0  0.1  0.42  1.0
  Zr  Zr1  1  0.0  0.28  0.57  1.0
  Zr  Zr2  1  0.0  0.47  0.42  1.0
  Zr  Zr3  1  0.12  0.28  0.59  1.0
  Zr  Zr4  1  0.12  0.65  0.41  1.0
  Zr  Zr5  1  0.12  0.91  0.41  1.0
  Zr  Zr6  1  0.35  0.0  0.83  1.0
  Zr  Zr7  1  0.35  0.37  0.0  1.0
  Zr  Zr8  1  0.35  0.63  0.0  1.0
  Zr  Zr9  1  0.46  0.0  0.85  1.0
  Zr  Zr10  1  0.46  0.18  0.99  1.0
  Zr  Zr11  1  0.46  0.82  0.99  1.0
  Zr  Zr12  1  0.7  0.1  0.42  1.0
  Zr  Zr13  1  0.7  0.28  0.57  1.0
  Zr  Zr14  1  0.7  0.47  0.42  1.0
  Zr  Zr15  1  0.77  0.0  0.85  1.0
  Zr  Zr16  1  0.77  0.18  0.99  1.0
  Zr  Zr17  1  0.77  0.82  0.99  1.0
  Fe  Fe18  1  0.0  0.0  0.0  1.0
  Fe  Fe19  1  0.12  0.27  0.74  1.0
  Fe  Fe20  1  0.12  0.28  0.95  1.0
  Fe  Fe21  1  0.12  0.29  0.74  1.0
  Fe  Fe22  1  0.23  0.0  0.0  1.0
  Fe  Fe23  1  0.35  0.0  0.47  1.0
  Fe  Fe24  1  0.35  0.01  0.68  1.0
  Fe  Fe25  1  0.35  0.99  0.68  1.0
  Mo  Mo26  1  0.12  0.0  0.94  1.0
  Mo  Mo27  1  0.35  0.28  0.47  1.0

Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Zr Fe Fe Fe Fe Fe Fe Fe Fe Mo Mo