data_HfWBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.73
_cell_length_b   7.73
_cell_length_c   7.73
_cell_angle_alpha   157.47
_cell_angle_beta   157.47
_cell_angle_gamma   32.08
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfWBr
_chemical_formula_sum   'Hf1 W1 Br1'
_cell_volume   67.79
_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  0.0  0.98  1.0
  W  W2  1  0.0  0.0  0.4  1.0
  Br  Br0  1  0.0  0.0  0.34  1.0

data_HfWBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.27
_cell_length_b   4.27
_cell_length_c   7.73
_cell_angle_alpha   90.0
_cell_angle_beta   106.04
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfWBr
_chemical_formula_sum   'Hf2 W2 Br2'
_cell_volume   135.58
_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  2  0.48  0.5  0.98  1.0
  W  W1  2  0.4  0.0  0.4  1.0
  Br  Br2  2  0.34  0.0  0.34  1.0

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