data_TiSe2Br
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.54
_cell_length_b   9.54
_cell_length_c   9.54
_cell_angle_alpha   21.03
_cell_angle_beta   21.03
_cell_angle_gamma   21.03
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSe2Br
_chemical_formula_sum   'Ti1 Se2 Br1'
_cell_volume   97.92
_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  0.0  1.0
  Se  Se1  1  0.0  0.0  0.75  1.0
  Se  Se2  1  0.0  0.0  0.23  1.0
  Br  Br0  1  0.0  0.0  0.99  1.0

data_TiSe2Br
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.03
_cell_length_b   3.48
_cell_length_c   9.54
_cell_angle_alpha   90.0
_cell_angle_beta   102.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiSe2Br
_chemical_formula_sum   'Ti2 Se4 Br2'
_cell_volume   195.84
_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  0.0  1.0
  Se  Se1  2  0.0  0.0  0.25  1.0
  Se  Se2  2  0.0  0.0  0.77  1.0
  Br  Br3  2  0.0  0.0  0.01  1.0

Ti Se Se Br