data_TiSn2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.72
_cell_length_b   10.72
_cell_length_c   10.72
_cell_angle_alpha   17.94
_cell_angle_beta   17.94
_cell_angle_gamma   17.94
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSn2Br
_chemical_formula_sum   'Ti1 Sn2 Br1'
_cell_volume   101.93
_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  Ti3  1  0.0  0.0  0.76  1.0
  Sn  Sn1  1  0.0  0.0  0.26  1.0
  Sn  Sn2  1  0.0  0.0  0.44  1.0
  Br  Br0  1  0.0  0.0  0.58  1.0

data_TiSn2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.79
_cell_length_b   3.34
_cell_length_c   10.72
_cell_angle_alpha   90.0
_cell_angle_beta   100.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiSn2Br
_chemical_formula_sum   'Ti2 Sn4 Br2'
_cell_volume   203.86
_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  0.24  1.0
  Sn  Sn1  2  0.0  0.0  0.56  1.0
  Sn  Sn2  2  0.0  0.0  0.74  1.0
  Br  Br3  2  0.0  0.0  0.42  1.0

Ti Sn Sn Br