data_Hf2Mo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.52
_cell_length_b   11.38
_cell_length_c   2.92
_cell_angle_alpha   85.34
_cell_angle_beta   80.04
_cell_angle_gamma   14.62
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Mo3
_chemical_formula_sum   'Hf2 Mo3'
_cell_volume   89.2
_cell_formula_units_Z   1
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  0.64  0.41  0.01  1.0
  Hf  Hf1  1  0.64  0.41  0.52  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.64  0.41  0.61  1.0
  Mo  Mo4  1  0.64  0.41  0.92  1.0

data_Hf2Mo3
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.92
_cell_length_b   2.92
_cell_length_c   11.38
_cell_angle_alpha   94.66
_cell_angle_beta   94.66
_cell_angle_gamma   111.44
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf2Mo3
_chemical_formula_sum   'Hf2 Mo3'
_cell_volume   89.2
_cell_formula_units_Z   1
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  0.64  0.48  0.05  1.0
  Hf  Hf1  1  0.64  0.99  0.05  1.0
  Mo  Mo2  1  0.0  0.0  0.0  1.0
  Mo  Mo3  1  0.64  0.08  0.05  1.0
  Mo  Mo4  1  0.64  0.39  0.05  1.0

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