data_Ti2SeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.65
_cell_length_b   3.81
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   91.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2SeBr
_chemical_formula_sum   'Ti2 Se1 Br1'
_cell_volume   87.5
_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  0.15  0.91  0.06  1.0
  Ti  Ti3  1  0.34  0.91  0.23  1.0
  Se  Se1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.75  0.0  0.14  1.0

data_Ti2SeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.65
_cell_length_b   3.81
_cell_length_c   6.29
_cell_angle_alpha   90.0
_cell_angle_beta   91.4
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2SeBr
_chemical_formula_sum   'Ti2 Se1 Br1'
_cell_volume   87.5
_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  Ti0  1  0.15  0.91  0.06  1.0
  Ti  Ti1  1  0.34  0.91  0.23  1.0
  Se  Se2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.75  0.0  0.14  1.0

Ti Ti Se Br
Ti Ti Se Br 0 2 o + o 0 1 o o o 0 3 - + o 1 3 o + o 2 3 - o o 