data_SnAsBr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58
_cell_length_b   4.59
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   102.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnAsBr2
_chemical_formula_sum   'Sn1 As1 Br2'
_cell_volume   122.28
_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  0.65  0.29  0.24  1.0
  As  As0  1  0.05  0.0  0.91  1.0
  Br  Br1  1  0.04  0.29  0.64  1.0
  Br  Br2  1  0.14  0.0  0.75  1.0

data_SnAsBr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.58
_cell_length_b   4.59
_cell_length_c   5.96
_cell_angle_alpha   90.0
_cell_angle_beta   102.72
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SnAsBr2
_chemical_formula_sum   'Sn1 As1 Br2'
_cell_volume   122.28
_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  0.65  0.29  0.24  1.0
  As  As1  1  0.05  0.0  0.91  1.0
  Br  Br2  1  0.04  0.29  0.64  1.0
  Br  Br3  1  0.14  0.0  0.75  1.0

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