data_HfMo3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.63
_cell_length_b   5.63
_cell_length_c   5.08
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfMo3
_chemical_formula_sum   'Hf2 Mo6'
_cell_volume   139.46
_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  0.81  0.62  0.81  1.0
  Hf  Hf1  1  0.0  0.25  0.27  1.0
  Mo  Mo2  1  0.0  0.6  0.81  1.0
  Mo  Mo3  1  0.81  0.28  0.27  1.0
  Mo  Mo4  1  0.43  0.07  0.81  1.0
  Mo  Mo5  1  0.39  0.8  0.27  1.0
  Mo  Mo6  1  0.57  0.07  0.81  1.0
  Mo  Mo7  1  0.24  0.8  0.27  1.0

data_HfMo3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.08
_cell_length_b   5.63
_cell_length_c   5.63
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   HfMo3
_chemical_formula_sum   'Hf2 Mo6'
_cell_volume   139.46
_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  0.23  0.59  0.81  1.0
  Mo  Mo1  2  0.23  0.41  0.84  1.0
  Mo  Mo2  2  0.23  0.84  0.36  1.0
  Mo  Mo3  2  0.23  0.98  0.36  1.0

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