data_SbBr3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.21
_cell_length_b   9.98
_cell_length_c   25.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SbBr3
_chemical_formula_sum   'Sb2 Br6'
_cell_volume   1054.16
_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
  Sb  Sb0  1  0.22  0.5  0.27  1.0
  Sb  Sb1  1  0.72  0.0  0.29  1.0
  Br  Br2  1  0.55  0.32  0.22  1.0
  Br  Br3  1  0.04  1.0  0.21  1.0
  Br  Br4  1  0.55  0.68  0.22  1.0
  Br  Br5  1  0.05  0.82  0.34  1.0
  Br  Br6  1  0.54  0.5  0.36  1.0
  Br  Br7  1  0.05  0.18  0.34  1.0

Sb Sb Br Br Br Br Br Br 0 2 o o o 0 4 o o o 0 6 o o o 1 3 + - o 1 5 + - o 1 7 + o o 
data_SbBr3
_symmetry_space_group_name_H-M   Pmn2_1
_cell_length_a   9.98
_cell_length_b   25.1
_cell_length_c   4.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   31
_chemical_formula_structural   SbBr3
_chemical_formula_sum   'Sb2 Br6'
_cell_volume   1054.16
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x+1/2, -y, z+1/2'
  3  '-x, y, z'
  4  'x+1/2, -y, z+1/2'
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
  Sb  Sb0  2  0.0  0.01  0.72  1.0
  Br  Br1  4  0.18  0.06  0.05  1.0
  Br  Br2  2  0.0  0.93  0.04  1.0
