data_Au4Br3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32
_cell_length_b   6.32
_cell_length_c   5.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Au4Br3
_chemical_formula_sum   'Au4 Br3'
_cell_volume   177.26
_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  0.0  0.0  0.86  1.0
  Au  Au1  1  0.0  0.0  0.27  1.0
  Au  Au2  1  0.0  0.65  0.0  1.0
  Au  Au3  1  0.16  0.82  0.0  1.0
  Br  Br4  1  0.58  0.74  0.56  1.0
  Br  Br5  1  0.16  0.0  0.56  1.0
  Br  Br6  1  0.42  0.74  0.56  1.0

data_Au4Br3
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.13
_cell_length_b   6.32
_cell_length_c   6.32
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Au4Br3
_chemical_formula_sum   'Au4 Br3'
_cell_volume   177.26
_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  -0.0  0.16  0.82  1.0
  Au  Au1  1  -0.0  0.0  0.65  1.0
  Au  Au2  1  0.27  0.0  0.0  1.0
  Au  Au3  1  0.86  0.0  0.0  1.0
  Br  Br4  1  0.56  0.16  0.0  1.0
  Br  Br5  1  0.56  0.42  0.74  1.0
  Br  Br6  1  0.56  0.58  0.74  1.0

Au Au Au Au Br Br Br
Au Au Au Au Br Br Br 0 3 o - + 0 5 o o o 0 1 o o + 1 5 o o o 2 3 o o o 4 6 o o o 