data_Sn3Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64
_cell_length_b   3.64
_cell_length_c   8.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn3Br
_chemical_formula_sum   'Sn3 Br1'
_cell_volume   114.89
_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  0.3  0.0  0.57  1.0
  Sn  Sn2  1  0.0  0.0  0.43  1.0
  Sn  Sn3  1  0.3  0.0  0.3  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Sn3Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.64
_cell_length_b   3.64
_cell_length_c   8.87
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   101.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn3Br
_chemical_formula_sum   'Sn3 Br1'
_cell_volume   114.89
_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  0.0  0.43  1.0
  Sn  Sn1  1  0.3  0.0  0.3  1.0
  Sn  Sn2  1  0.3  0.0  0.57  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

Sn Sn Sn Br
Sn Sn Sn Br 0 1 o o o 0 3 o o + 1 2 o o o 1 3 o o o 2 3 + o o 2 3 o o o 3 3 o + o 3 3 + o o 