data_HfMo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   5.44
_cell_angle_alpha   105.82
_cell_angle_beta   105.82
_cell_angle_gamma   112.27
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMo2
_chemical_formula_sum   'Hf2 Mo4'
_cell_volume   106.77
_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  0.75  0.22  0.56  1.0
  Hf  Hf1  1  0.08  0.78  0.19  1.0
  Mo  Mo2  1  0.75  0.05  0.56  1.0
  Mo  Mo3  1  0.08  0.36  0.19  1.0
  Mo  Mo4  1  0.75  0.64  0.56  1.0
  Mo  Mo5  1  0.08  0.95  0.19  1.0

data_HfMo2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.93
_cell_length_b   4.93
_cell_length_c   5.44
_cell_angle_alpha   105.82
_cell_angle_beta   105.82
_cell_angle_gamma   112.27
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HfMo2
_chemical_formula_sum   'Hf2 Mo4'
_cell_volume   106.77
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.34  0.22  0.19  1.0
  Mo  Mo1  2  0.34  0.05  0.19  1.0
  Mo  Mo2  2  0.34  0.64  0.19  1.0

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