data_SnP2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   7.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnP2Br
_chemical_formula_sum   'Sn1 P2 Br1'
_cell_volume   93.12
_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  0.0  0.0  0.85  1.0
  P  P1  1  0.93  0.0  0.1  1.0
  P  P2  1  0.93  0.0  0.61  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_SnP2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.68
_cell_length_b   3.68
_cell_length_c   7.7
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   116.58
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnP2Br
_chemical_formula_sum   'Sn1 P2 Br1'
_cell_volume   93.12
_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  0.85  1.0
  P  P1  1  0.93  0.0  0.1  1.0
  P  P2  1  0.93  0.0  0.61  1.0
  Br  Br3  1  0.0  0.0  0.0  1.0

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