data_Sn5Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.88
_cell_length_b   5.88
_cell_length_c   9.49
_cell_angle_alpha   105.9
_cell_angle_beta   105.9
_cell_angle_gamma   34.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn5Br
_chemical_formula_sum   'Sn5 Br1'
_cell_volume   179.65
_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
  Sn  Sn1  1  0.0  0.0  0.74  1.0
  Sn  Sn2  1  0.29  0.0  0.03  1.0
  Sn  Sn3  1  0.03  0.0  0.59  1.0
  Sn  Sn4  1  0.07  0.0  0.88  1.0
  Sn  Sn5  1  0.03  0.0  0.27  1.0
  Br  Br0  1  0.49  0.0  0.2  1.0

data_Sn5Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.52
_cell_length_b   5.88
_cell_length_c   9.49
_cell_angle_alpha   105.9
_cell_angle_beta   90.0
_cell_angle_gamma   107.41
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn5Br
_chemical_formula_sum   'Sn5 Br1'
_cell_volume   179.65
_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
  Sn  Sn0  1  0.0  0.71  0.97  1.0
  Sn  Sn1  1  0.0  0.93  0.12  1.0
  Sn  Sn2  1  0.0  0.97  0.41  1.0
  Sn  Sn3  1  0.0  0.97  0.73  1.0
  Sn  Sn4  1  0.0  1.0  0.26  1.0
  Br  Br5  1  0.0  0.51  0.8  1.0

Sn Sn Sn Sn Sn Br
Sn Sn Sn Sn Sn Br 0 2 o o o 0 3 o o o 1 3 o o - 1 5 o o o 1 4 o o o 2 4 o o o 4 4 + - o 4 5 - o o 4 5 o o o 