data_SnAu2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.39
_cell_length_b   4.76
_cell_length_c   5.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnAu2Br
_chemical_formula_sum   'Sn1 Au2 Br1'
_cell_volume   93.03
_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  Sn3  1  0.7  0.38  0.0  1.0
  Au  Au0  1  0.7  0.0  0.88  1.0
  Au  Au1  1  0.0  0.38  0.88  1.0
  Br  Br2  1  0.0  0.0  0.0  1.0

data_SnAu2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.39
_cell_length_b   4.76
_cell_length_c   5.76
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnAu2Br
_chemical_formula_sum   'Sn1 Au2 Br1'
_cell_volume   93.03
_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  0.7  0.38  0.0  1.0
  Au  Au1  1  -0.0  0.38  0.88  1.0
  Au  Au2  1  0.7  0.0  0.88  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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