data_HfWBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   7.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfWBr
_chemical_formula_sum   'Hf1 W1 Br1'
_cell_volume   72.82
_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  Hf1  1  0.0  0.9  0.61  1.0
  W  W2  1  0.65  0.95  0.57  1.0
  Br  Br0  1  0.0  0.0  0.58  1.0

data_HfWBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   3.29
_cell_length_c   7.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfWBr
_chemical_formula_sum   'Hf1 W1 Br1'
_cell_volume   72.82
_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  0.9  0.61  1.0
  W  W1  1  0.65  0.95  0.57  1.0
  Br  Br2  1  0.0  0.0  0.58  1.0

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