data_AsBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.16
_cell_length_b   11.04
_cell_length_c   7.13
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsBr3
_chemical_formula_sum   'As6 Br18'
_cell_volume   721.16
_cell_formula_units_Z   6
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  0.58  0.52  0.91  1.0
  As  As1  1  0.58  0.75  0.1  1.0
  As  As2  1  0.58  0.28  0.1  1.0
  As  As3  1  0.0  0.0  0.22  1.0
  As  As4  1  0.0  0.27  0.04  1.0
  As  As5  1  0.0  0.77  0.04  1.0
  Br  Br6  1  0.67  0.68  0.1  1.0
  Br  Br7  1  0.67  0.36  0.1  1.0
  Br  Br8  1  0.8  0.52  0.83  1.0
  Br  Br9  1  0.78  0.0  0.3  1.0
  Br  Br10  1  0.91  0.2  0.03  1.0
  Br  Br11  1  0.91  0.84  0.03  1.0
  Br  Br12  1  0.58  0.0  0.15  1.0
  Br  Br13  1  0.58  0.12  0.89  1.0
  Br  Br14  1  0.58  0.91  0.89  1.0
  Br  Br15  1  0.49  0.68  0.1  1.0
  Br  Br16  1  0.49  0.36  0.1  1.0
  Br  Br17  1  0.36  0.52  0.83  1.0
  Br  Br18  1  0.38  0.0  0.3  1.0
  Br  Br19  1  0.25  0.2  0.03  1.0
  Br  Br20  1  0.25  0.84  0.03  1.0
  Br  Br21  1  0.0  0.52  0.98  1.0
  Br  Br22  1  0.0  0.6  0.24  1.0
  Br  Br23  1  0.0  0.43  0.24  1.0

data_AsBr3
_symmetry_space_group_name_H-M   P1
_cell_length_a   7.13
_cell_length_b   9.16
_cell_length_c   11.04
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AsBr3
_chemical_formula_sum   'As6 Br18'
_cell_volume   721.16
_cell_formula_units_Z   6
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  0.04  0.0  0.27  1.0
  As  As1  1  0.04  0.0  0.77  1.0
  As  As2  1  0.1  0.58  0.28  1.0
  As  As3  1  0.1  0.58  0.75  1.0
  As  As4  1  0.22  0.0  0.0  1.0
  As  As5  1  0.91  0.58  0.52  1.0
  Br  Br6  1  0.03  0.25  0.2  1.0
  Br  Br7  1  0.03  0.25  0.84  1.0
  Br  Br8  1  0.03  0.91  0.2  1.0
  Br  Br9  1  0.03  0.91  0.84  1.0
  Br  Br10  1  0.1  0.49  0.36  1.0
  Br  Br11  1  0.1  0.49  0.68  1.0
  Br  Br12  1  0.1  0.67  0.36  1.0
  Br  Br13  1  0.1  0.67  0.68  1.0
  Br  Br14  1  0.15  0.58  0.0  1.0
  Br  Br15  1  0.24  0.0  0.43  1.0
  Br  Br16  1  0.24  0.0  0.6  1.0
  Br  Br17  1  0.3  0.38  0.0  1.0
  Br  Br18  1  0.3  0.78  0.0  1.0
  Br  Br19  1  0.83  0.36  0.52  1.0
  Br  Br20  1  0.83  0.8  0.52  1.0
  Br  Br21  1  0.89  0.58  0.12  1.0
  Br  Br22  1  0.89  0.58  0.91  1.0
  Br  Br23  1  0.98  0.0  0.52  1.0

As As As As As As Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br
As As As As As As Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br 0 16 o o + 0 17 o o o 0 15 o o + 0 7 o o + 0 8 o o o 0 6 o o + 1 15 o o o 1 6 o o o 1 14 o o - 1 20 o o o 2 16 o o o 2 7 o o o 2 13 o o - 2 19 o o o 3 11 - - o 3 9 - o o 4 10 - o o 4 19 o o o 4 23 o o o 5 11 - o o 5 20 o o o 5 22 o o o 8 21 + o o 9 12 o o o 10 19 + o o 11 20 + o o 12 18 o o o 12 14 o - - 12 13 o o - 13 14 o - o 15 20 o o o 16 19 o o o 18 19 o o o 18 20 o - o 21 23 o o + 21 22 o o + 22 23 o o o 