data_Au3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.63
_cell_length_b   4.06
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Au3Br
_chemical_formula_sum   'Au3 Br1'
_cell_volume   89.66
_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  0.03  0.67  1.0
  Au  Au1  1  0.81  0.03  0.38  1.0
  Au  Au2  1  0.81  0.0  0.23  1.0
  Br  Br3  1  0.0  0.0  0.95  1.0

data_Au3Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.63
_cell_length_b   4.06
_cell_length_c   6.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Au3Br
_chemical_formula_sum   'Au3 Br1'
_cell_volume   89.66
_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  0.03  0.67  1.0
  Au  Au1  1  0.81  0.0  0.23  1.0
  Au  Au2  1  0.81  0.03  0.38  1.0
  Br  Br3  1  0.0  0.0  0.95  1.0

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