data_HfGa2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.4
_cell_length_b   3.4
_cell_length_c   6.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGa2Br
_chemical_formula_sum   'Hf1 Ga2 Br1'
_cell_volume   79.86
_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  Hf3  1  0.0  0.0  0.44  1.0
  Ga  Ga1  1  0.7  0.7  0.78  1.0
  Ga  Ga2  1  0.7  0.7  0.11  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_HfGa2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   6.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   HfGa2Br
_chemical_formula_sum   'Hf2 Ga4 Br2'
_cell_volume   159.72
_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  0.0  0.0  0.44  1.0
  Ga  Ga1  2  0.2  0.5  0.11  1.0
  Ga  Ga2  2  0.2  0.5  0.78  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

Hf Ga Ga Br
Hf Ga Ga Br 0 2 - - o 0 2 - o o 0 2 o - o 0 1 - - o 0 1 - o o 0 1 o - o 0 0 + o o 0 0 o + o 0 3 o o o 1 3 + + + 1 2 o o + 2 3 + + o 