data_Ac3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.94
_cell_length_b   7.94
_cell_length_c   5.86
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ac3Br
_chemical_formula_sum   'Ac6 Br2'
_cell_volume   319.93
_cell_formula_units_Z   2
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
  Ac  Ac0  1  0.04  0.18  0.46  1.0
  Ac  Ac1  1  0.91  0.18  0.46  1.0
  Ac  Ac2  1  0.97  0.53  0.46  1.0
  Ac  Ac3  1  0.94  0.7  0.39  1.0
  Ac  Ac4  1  0.06  0.7  0.39  1.0
  Ac  Ac5  1  0.0  0.35  0.39  1.0
  Br  Br6  1  0.97  0.29  0.39  1.0
  Br  Br7  1  0.0  0.59  0.46  1.0

data_Ac3Br
_symmetry_space_group_name_H-M   P-1
_cell_length_a   5.86
_cell_length_b   7.94
_cell_length_c   7.94
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ac3Br
_chemical_formula_sum   'Ac6 Br2'
_cell_volume   319.93
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Ac  Ac0  2  0.04  0.42  0.74  1.0
  Ac  Ac1  2  0.04  0.49  0.09  1.0
  Ac  Ac2  2  0.04  0.55  0.74  1.0
  Br  Br3  2  0.04  0.51  0.15  1.0

Ac Ac Ac Ac Ac Ac Br Br
Ac Ac Ac Ac Ac Ac Br Br 0 1 - o o 1 6 o o o 2 7 + o o 3 4 + o o 4 7 o o o 5 6 - o o 