data_Hf2Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.03
_cell_length_b   3.03
_cell_length_c   13.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Mo
_chemical_formula_sum   'Hf4 Mo2'
_cell_volume   118.23
_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  0.68  0.0  0.33  1.0
  Hf  Hf1  1  0.0  0.0  0.0  1.0
  Hf  Hf2  1  0.68  0.0  0.65  1.0
  Hf  Hf3  1  0.68  0.0  0.99  1.0
  Mo  Mo4  1  0.0  0.0  0.78  1.0
  Mo  Mo5  1  0.0  0.0  0.2  1.0

data_Hf2Mo
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   3.03
_cell_length_c   13.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   112.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Mo
_chemical_formula_sum   'Hf4 Mo2'
_cell_volume   118.23
_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  0.0  0.0  0.0  1.0
  Hf  Hf1  1  0.68  0.0  0.33  1.0
  Hf  Hf2  1  0.68  0.0  0.65  1.0
  Hf  Hf3  1  0.68  0.0  0.99  1.0
  Mo  Mo4  1  0.0  0.0  0.2  1.0
  Mo  Mo5  1  0.0  0.0  0.78  1.0

Hf Hf Hf Hf Mo Mo
Hf Hf Hf Hf Mo Mo 0 5 + o o 1 3 - o - 2 4 + o o 