data_Ti2SnBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.98
_cell_length_b   8.98
_cell_length_c   8.98
_cell_angle_alpha   20.42
_cell_angle_beta   20.42
_cell_angle_gamma   20.42
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2SnBr
_chemical_formula_sum   'Ti2 Sn1 Br1'
_cell_volume   77.22
_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
  Ti  Ti2  1  0.0  0.0  0.71  1.0
  Ti  Ti3  1  0.0  0.0  0.66  1.0
  Sn  Sn1  1  0.0  0.0  0.19  1.0
  Br  Br0  1  0.0  0.0  0.0  1.0

data_Ti2SnBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.52
_cell_length_b   3.18
_cell_length_c   8.98
_cell_angle_alpha   90.0
_cell_angle_beta   101.81
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ti2SnBr
_chemical_formula_sum   'Ti4 Sn2 Br2'
_cell_volume   154.44
_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
  Ti  Ti0  2  0.0  0.0  0.29  1.0
  Ti  Ti1  2  0.0  0.0  0.34  1.0
  Sn  Sn2  2  0.0  0.0  0.81  1.0
  Br  Br3  2  0.0  0.0  0.0  1.0

Ti Ti Sn Br
Ti Ti Sn Br 0 1 o o o 2 3 o o o 