data_TiBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.55
_cell_length_b   4.55
_cell_length_c   4.55
_cell_angle_alpha   41.25
_cell_angle_beta   41.25
_cell_angle_gamma   41.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBr
_chemical_formula_sum   'Ti1 Br1'
_cell_volume   36.93
_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  Ti1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.23  1.0

data_TiBr
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.55
_cell_length_b   3.2
_cell_length_c   4.55
_cell_angle_alpha   90.0
_cell_angle_beta   114.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiBr
_chemical_formula_sum   'Ti2 Br2'
_cell_volume   73.87
_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
  Br  Br1  2  0.0  0.0  0.77  1.0

Ti Br
Ti Br 0 1 o o o 