data_Sn2BrCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.73
_cell_length_b   5.73
_cell_length_c   5.73
_cell_angle_alpha   130.49
_cell_angle_beta   130.49
_cell_angle_gamma   72.63
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2BrCl
_chemical_formula_sum   'Sn2 Br1 Cl1'
_cell_volume   106.61
_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  0.4  0.0  0.31  1.0
  Sn  Sn3  1  0.0  0.4  0.31  1.0
  Br  Br0  1  0.0  0.0  0.62  1.0
  Cl  Cl1  1  0.0  0.0  0.0  1.0

data_Sn2BrCl
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.79
_cell_length_b   6.79
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   126.32
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Sn2BrCl
_chemical_formula_sum   'Sn4 Br2 Cl2'
_cell_volume   213.22
_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  4  0.39  0.3  0.09  1.0
  Br  Br1  2  0.38  0.0  0.38  1.0
  Cl  Cl2  2  0.0  0.0  0.0  1.0

Sn Sn Br Cl