data_Ti2GeBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   7.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2GeBr
_chemical_formula_sum   'Ti2 Ge1 Br1'
_cell_volume   71.92
_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  Ti2  1  0.11  0.0  0.53  1.0
  Ti  Ti3  1  0.11  0.0  0.56  1.0
  Ge  Ge1  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.0  0.0  0.54  1.0

data_Ti2GeBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   3.2
_cell_length_c   7.09
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.51
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2GeBr
_chemical_formula_sum   'Ti2 Ge1 Br1'
_cell_volume   71.92
_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  Ti0  1  0.11  0.0  0.53  1.0
  Ti  Ti1  1  0.11  0.0  0.56  1.0
  Ge  Ge2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.0  0.54  1.0

Ti Ti Ge Br