data_Hf3W
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.87
_cell_length_b   4.87
_cell_length_c   4.87
_cell_angle_alpha   120.96
_cell_angle_beta   120.96
_cell_angle_gamma   88.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3W
_chemical_formula_sum   'Hf3 W1'
_cell_volume   80.33
_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  0.0  0.4  0.75  1.0
  Hf  Hf1  1  0.4  0.0  0.75  1.0
  Hf  Hf2  1  0.0  0.0  0.0  1.0
  W  W3  1  0.0  0.0  0.49  1.0

data_Hf3W
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   4.87
_cell_angle_alpha   90.0
_cell_angle_beta   134.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Hf3W
_chemical_formula_sum   'Hf6 W2'
_cell_volume   160.66
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  4  0.45  0.2  0.65  1.0
  Hf  Hf1  2  0.0  0.0  0.0  1.0
  W  W2  2  0.01  0.5  0.51  1.0

Hf Hf Hf W
Hf Hf Hf W 0 3 o o o 0 2 o o + 0 2 o + + 1 3 o o o 1 2 + o + 1 2 o o + 2 3 o o - 2 3 o o o 