data_HfMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86
_cell_length_b   5.28
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMo3
_chemical_formula_sum   'Hf2 Mo6'
_cell_volume   139.19
_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  0.43  0.0  0.99  1.0
  Hf  Hf1  1  0.0  0.64  0.44  1.0
  Mo  Mo2  1  0.0  0.0  0.59  1.0
  Mo  Mo3  1  0.43  0.38  0.69  1.0
  Mo  Mo4  1  0.0  0.26  0.74  1.0
  Mo  Mo5  1  0.43  0.64  0.84  1.0
  Mo  Mo6  1  0.43  0.9  0.69  1.0
  Mo  Mo7  1  0.0  0.02  0.74  1.0

data_HfMo3
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.86
_cell_length_b   5.28
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMo3
_chemical_formula_sum   'Hf2 Mo6'
_cell_volume   139.19
_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  0.64  0.44  1.0
  Hf  Hf1  1  0.43  0.0  0.99  1.0
  Mo  Mo2  1  0.0  0.0  0.59  1.0
  Mo  Mo3  1  0.0  0.02  0.74  1.0
  Mo  Mo4  1  0.0  0.26  0.74  1.0
  Mo  Mo5  1  0.43  0.38  0.69  1.0
  Mo  Mo6  1  0.43  0.64  0.84  1.0
  Mo  Mo7  1  0.43  0.9  0.69  1.0

Hf Hf Mo Mo Mo Mo Mo Mo
Hf Hf Mo Mo Mo Mo Mo Mo 0 6 o - o 1 4 o o o 1 7 o + o 1 2 o + o 2 7 o o o 3 5 o o o 4 7 o o o 5 6 o o o 