data_Sn2BiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.6
_cell_length_b   10.6
_cell_length_c   10.6
_cell_angle_alpha   19.55
_cell_angle_beta   19.55
_cell_angle_gamma   19.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2BiBr
_chemical_formula_sum   'Sn2 Bi1 Br1'
_cell_volume   116.64
_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  Sn2  1  0.0  0.0  0.94  1.0
  Sn  Sn3  1  0.0  0.0  0.24  1.0
  Bi  Bi0  1  0.0  0.0  0.59  1.0
  Br  Br1  1  0.0  0.0  0.0  1.0

data_Sn2BiBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.23
_cell_length_b   3.6
_cell_length_c   10.6
_cell_angle_alpha   90.0
_cell_angle_beta   101.31
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sn2BiBr
_chemical_formula_sum   'Sn4 Bi2 Br2'
_cell_volume   233.29
_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+1/2, y+1/2, z'
  4  'x+1/2, -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
  Sn  Sn0  2  0.0  0.0  0.06  1.0
  Sn  Sn1  2  0.0  0.0  0.76  1.0
  Bi  Bi2  2  0.0  0.0  0.41  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

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