data_AsBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.12
_cell_length_b   10.17
_cell_length_c   25.16
_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   'As2 Br6'
_cell_volume   1054.02
_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
  As  As0  1  0.01  0.81  0.11  1.0
  As  As1  1  0.99  0.31  0.15  1.0
  Br  Br2  1  0.73  0.63  0.07  1.0
  Br  Br3  1  0.28  0.31  0.06  1.0
  Br  Br4  1  0.73  0.99  0.07  1.0
  Br  Br5  1  0.27  0.49  0.19  1.0
  Br  Br6  1  0.72  0.81  0.2  1.0
  Br  Br7  1  0.27  0.13  0.19  1.0

As As Br Br Br Br Br Br 0 2 - o o 0 6 - o o 0 4 - o o 1 3 + o o 1 7 + o o 1 5 + o o 
data_AsBr3
_symmetry_space_group_name_H-M   P2_1/m
_cell_length_a   4.12
_cell_length_b   10.17
_cell_length_c   25.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   11
_chemical_formula_structural   AsBr3
_chemical_formula_sum   'As2 Br6'
_cell_volume   1054.02
_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, y+1/2, -z'
  4  'x, -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  2  0.01  0.75  0.98  1.0
  Br  Br1  4  0.27  0.07  0.06  1.0
  Br  Br2  2  0.28  0.25  0.93  1.0

As As Br Br Br Br Br Br