data_Hf2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.8
_cell_length_b   8.8
_cell_length_c   8.8
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Mo
_chemical_formula_sum   'Hf16 Mo8'
_cell_volume   481.3
_cell_formula_units_Z   8
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  0.56  0.67  0.67  1.0
  Hf  Hf1  1  0.67  0.56  0.67  1.0
  Hf  Hf2  1  0.67  0.67  0.56  1.0
  Hf  Hf3  1  0.56  0.56  0.56  1.0
  Hf  Hf4  1  0.22  0.22  0.58  1.0
  Hf  Hf5  1  0.22  0.58  0.22  1.0
  Hf  Hf6  1  0.58  0.22  0.22  1.0
  Hf  Hf7  1  0.86  0.22  0.22  1.0
  Hf  Hf8  1  0.22  0.86  0.22  1.0
  Hf  Hf9  1  0.22  0.22  0.86  1.0
  Hf  Hf10  1  0.33  0.33  0.97  1.0
  Hf  Hf11  1  0.33  0.97  0.33  1.0
  Hf  Hf12  1  0.97  0.33  0.33  1.0
  Hf  Hf13  1  0.69  0.33  0.33  1.0
  Hf  Hf14  1  0.33  0.69  0.33  1.0
  Hf  Hf15  1  0.33  0.33  0.69  1.0
  Mo  Mo16  1  0.36  0.36  0.36  1.0
  Mo  Mo17  1  0.3  0.3  0.36  1.0
  Mo  Mo18  1  0.3  0.36  0.3  1.0
  Mo  Mo19  1  0.36  0.3  0.3  1.0
  Mo  Mo20  1  0.19  0.19  0.19  1.0
  Mo  Mo21  1  0.25  0.25  0.19  1.0
  Mo  Mo22  1  0.25  0.19  0.25  1.0
  Mo  Mo23  1  0.19  0.25  0.25  1.0

data_Hf2Mo
_symmetry_space_group_name_H-M   R3m
_cell_length_a   8.8
_cell_length_b   8.8
_cell_length_c   21.55
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Hf2Mo
_chemical_formula_sum   'Hf48 Mo24'
_cell_volume   1443.89
_cell_formula_units_Z   24
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.07  0.04  0.37  1.0
  Hf  Hf1  9  0.09  0.55  0.22  1.0
  Hf  Hf2  9  0.09  0.55  0.33  1.0
  Hf  Hf3  9  0.21  0.43  0.46  1.0
  Hf  Hf4  9  0.21  0.79  0.57  1.0
  Hf  Hf5  3  0.0  0.0  0.44  1.0
  Mo  Mo6  9  0.02  0.04  0.68  1.0
  Mo  Mo7  9  0.04  0.02  0.77  1.0
  Mo  Mo8  3  0.0  0.0  0.64  1.0
  Mo  Mo9  3  0.0  0.0  0.81  1.0

Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Hf Mo Mo Mo Mo Mo Mo Mo Mo