data_AuBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44
_cell_length_b   5.44
_cell_length_c   3.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AuBr3
_chemical_formula_sum   'Au1 Br3'
_cell_volume   97.39
_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
  Au  Au0  1  0.72  0.72  0.0  1.0
  Br  Br1  1  0.0  0.72  0.65  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.72  0.0  0.65  1.0

data_AuBr3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.69
_cell_length_b   7.69
_cell_length_c   3.29
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   AuBr3
_chemical_formula_sum   'Au2 Br6'
_cell_volume   194.79
_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
  Au  Au0  2  0.22  0.5  -0.0  1.0
  Br  Br1  4  0.36  0.36  0.65  1.0
  Br  Br2  2  0.0  0.0  0.0  1.0

Au Br Br Br
Au Br Br Br 0 1 + o - 0 3 o + - 0 2 + + o 1 3 - + o 1 2 o + + 2 3 - o - 