data_Sn2PBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.94
_cell_length_b   5.17
_cell_length_c   6.01
_cell_angle_alpha   90.0
_cell_angle_beta   108.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2PBr
_chemical_formula_sum   'Sn2 P1 Br1'
_cell_volume   116.56
_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  0.39  0.59  0.11  1.0
  Sn  Sn3  1  0.85  0.0  0.32  1.0
  P  P1  1  0.06  0.0  0.16  1.0
  Br  Br0  1  0.92  0.59  0.69  1.0

data_Sn2PBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   5.17
_cell_length_c   6.01
_cell_angle_alpha   90.0
_cell_angle_beta   108.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2PBr
_chemical_formula_sum   'Sn2 P1 Br1'
_cell_volume   116.56
_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  0.39  0.59  0.11  1.0
  Sn  Sn1  1  0.85  0.0  0.32  1.0
  P  P2  1  0.06  0.0  0.16  1.0
  Br  Br3  1  0.92  0.59  0.69  1.0

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