data_TiSe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.23
_cell_length_b   7.23
_cell_length_c   7.23
_cell_angle_alpha   152.71
_cell_angle_beta   142.78
_cell_angle_gamma   46.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSe2Br
_chemical_formula_sum   'Ti1 Se2 Br1'
_cell_volume   104.45
_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
  Se  Se1  1  0.0  0.0  0.81  1.0
  Se  Se2  1  0.71  0.0  0.85  1.0
  Br  Br0  1  0.0  0.31  0.12  1.0

data_TiSe2Br
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.41
_cell_length_b   4.61
_cell_length_c   7.23
_cell_angle_alpha   108.61
_cell_angle_beta   103.65
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSe2Br
_chemical_formula_sum   'Ti1 Se2 Br1'
_cell_volume   104.45
_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  0.24  0.24  0.24  1.0
  Se  Se1  1  0.19  0.19  0.19  1.0
  Se  Se2  1  0.85  0.15  0.85  1.0
  Br  Br3  1  0.88  0.19  0.19  1.0

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