data_Hf9FeMo4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.66
_cell_length_b   8.66
_cell_length_c   8.42
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf9FeMo4
_chemical_formula_sum   'Hf18 Fe2 Mo8'
_cell_volume   546.72
_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
  Hf  Hf2  1  0.0  0.04  0.49  1.0
  Hf  Hf3  1  0.3  0.98  0.49  1.0
  Hf  Hf4  1  0.7  0.98  0.49  1.0
  Hf  Hf5  1  0.33  0.63  0.11  1.0
  Hf  Hf6  1  0.71  0.44  0.11  1.0
  Hf  Hf7  1  0.95  0.44  0.11  1.0
  Hf  Hf8  1  0.3  0.98  0.72  1.0
  Hf  Hf9  1  0.7  0.98  0.72  1.0
  Hf  Hf10  1  0.0  0.04  0.72  1.0
  Hf  Hf11  1  0.33  0.46  0.7  1.0
  Hf  Hf12  1  0.63  0.52  0.7  1.0
  Hf  Hf13  1  0.03  0.52  0.7  1.0
  Hf  Hf14  1  0.38  0.06  0.32  1.0
  Hf  Hf15  1  0.62  0.06  0.32  1.0
  Hf  Hf16  1  0.0  0.87  0.32  1.0
  Hf  Hf17  1  0.63  0.52  0.93  1.0
  Hf  Hf18  1  0.03  0.52  0.93  1.0
  Hf  Hf19  1  0.33  0.46  0.93  1.0
  Fe  Fe0  1  0.0  1.0  0.11  1.0
  Fe  Fe1  1  0.33  0.5  0.32  1.0
  Mo  Mo20  1  0.0  0.0  0.0  1.0
  Mo  Mo21  1  0.46  0.84  0.11  1.0
  Mo  Mo22  1  0.2  0.84  0.11  1.0
  Mo  Mo23  1  0.33  0.82  0.11  1.0
  Mo  Mo24  1  0.0  0.0  0.21  1.0
  Mo  Mo25  1  0.0  0.68  0.32  1.0
  Mo  Mo26  1  0.13  0.66  0.32  1.0
  Mo  Mo27  1  0.87  0.66  0.32  1.0

data_Hf9FeMo4
_symmetry_space_group_name_H-M   P1
_cell_length_a   8.42
_cell_length_b   8.66
_cell_length_c   8.66
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf9FeMo4
_chemical_formula_sum   'Hf18 Fe2 Mo8'
_cell_volume   546.72
_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
  Hf  Hf0  1  0.11  0.33  0.63  1.0
  Hf  Hf1  1  0.11  0.71  0.44  1.0
  Hf  Hf2  1  0.11  0.95  0.44  1.0
  Hf  Hf3  1  0.32  0.0  0.87  1.0
  Hf  Hf4  1  0.32  0.38  0.06  1.0
  Hf  Hf5  1  0.32  0.62  0.06  1.0
  Hf  Hf6  1  0.49  0.0  0.04  1.0
  Hf  Hf7  1  0.49  0.3  0.98  1.0
  Hf  Hf8  1  0.49  0.7  0.98  1.0
  Hf  Hf9  1  0.7  0.03  0.52  1.0
  Hf  Hf10  1  0.7  0.33  0.46  1.0
  Hf  Hf11  1  0.7  0.63  0.52  1.0
  Hf  Hf12  1  0.72  0.0  0.04  1.0
  Hf  Hf13  1  0.72  0.3  0.98  1.0
  Hf  Hf14  1  0.72  0.7  0.98  1.0
  Hf  Hf15  1  0.93  0.03  0.52  1.0
  Hf  Hf16  1  0.93  0.33  0.46  1.0
  Hf  Hf17  1  0.93  0.63  0.52  1.0
  Fe  Fe18  1  0.11  0.0  1.0  1.0
  Fe  Fe19  1  0.32  0.33  0.5  1.0
  Mo  Mo20  1  0.0  0.0  0.0  1.0
  Mo  Mo21  1  0.11  0.2  0.84  1.0
  Mo  Mo22  1  0.11  0.33  0.82  1.0
  Mo  Mo23  1  0.11  0.46  0.84  1.0
  Mo  Mo24  1  0.21  0.0  0.0  1.0
  Mo  Mo25  1  0.32  0.0  0.68  1.0
  Mo  Mo26  1  0.32  0.13  0.66  1.0
  Mo  Mo27  1  0.32  0.87  0.66  1.0

Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Fe Fe Mo Mo Mo Mo Mo Mo Mo Mo
Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Fe Fe Mo Mo Mo Mo Mo Mo Mo Mo 0 14 o - o 0 8 o o o 1 12 o + o 1 6 o o o 2 13 o + o 2 7 o o o 3 23 o o o 3 21 o o o 3 17 o o - 3 19 o o o 4 15 o o - 4 5 o o o 5 16 + o - 9 17 o o o 10 15 o o o 11 16 o o o 12 13 o o o 14 27 - o o 14 24 o + o 14 25 o o o 18 20 o + o 18 24 o + o 21 23 o o o 22 23 o o o 25 27 - o o 25 26 o o o 