data_Ti2ZnBr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.27
_cell_length_b   3.15
_cell_length_c   7.23
_cell_angle_alpha   90.0
_cell_angle_beta   91.71
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2ZnBr
_chemical_formula_sum   'Ti2 Zn1 Br1'
_cell_volume   74.43
_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  0.44  0.57  0.77  1.0
  Ti  Ti2  1  0.61  0.57  0.46  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  Br  Br0  1  0.53  0.0  0.61  1.0

data_Ti2ZnBr
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.15
_cell_length_b   3.27
_cell_length_c   7.23
_cell_angle_alpha   91.71
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2ZnBr
_chemical_formula_sum   'Ti2 Zn1 Br1'
_cell_volume   74.43
_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  0.43  0.39  0.54  1.0
  Ti  Ti1  1  0.43  0.56  0.23  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  Br  Br3  1  0.0  0.47  0.39  1.0

Ti Ti Zn Br