data_As5Br4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.62
_cell_length_b   9.62
_cell_length_c   9.62
_cell_angle_alpha   91.98
_cell_angle_beta   91.98
_cell_angle_gamma   158.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   As5Br4
_chemical_formula_sum   'As5 Br4'
_cell_volume   319.18
_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
  As  As0  1  0.0  0.0  0.0  1.0
  As  As1  1  0.21  0.79  0.79  1.0
  As  As2  1  0.79  0.21  0.79  1.0
  As  As3  1  0.89  0.89  0.0  1.0
  As  As4  1  0.79  0.79  0.79  1.0
  Br  Br5  1  0.0  0.73  0.0  1.0
  Br  Br6  1  0.0  0.63  0.0  1.0
  Br  Br7  1  0.63  0.0  0.0  1.0
  Br  Br8  1  0.73  0.0  0.0  1.0

data_As5Br4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.57
_cell_length_b   18.9
_cell_length_c   9.62
_cell_angle_alpha   90.0
_cell_angle_beta   100.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   As5Br4
_chemical_formula_sum   'As10 Br8'
_cell_volume   638.35
_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
  As  As0  4  0.29  0.29  0.79  1.0
  As  As1  2  0.0  0.0  0.0  1.0
  As  As2  2  0.11  0.0  0.0  1.0
  As  As3  2  0.5  0.5  0.79  1.0
  Br  Br4  4  0.13  0.13  0.0  1.0
  Br  Br5  4  0.19  0.19  0.0  1.0

As As As As As Br Br Br Br
As As As As As Br Br Br Br 0 3 - - o 0 4 - - - 1 6 o o + 1 5 o o + 1 2 - o o 1 2 o + o 2 8 o o + 2 7 o o + 3 4 o o - 5 6 o o o 7 8 o o o 