data_Ti(AlBr4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.4
_cell_length_b   13.51
_cell_length_c   10.47
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti(AlBr4)2
_chemical_formula_sum   'Ti2 Al4 Br16'
_cell_volume   905.81
_cell_formula_units_Z   2
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  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.2  0.76  0.23  1.0
  Al  Al2  1  0.91  0.4  0.0  1.0
  Al  Al3  1  0.5  0.11  0.0  1.0
  Al  Al4  1  0.7  0.16  0.23  1.0
  Al  Al5  1  0.7  0.36  0.23  1.0
  Br  Br6  1  0.66  0.01  0.23  1.0
  Br  Br7  1  0.83  0.21  0.65  1.0
  Br  Br8  1  0.46  0.6  0.0  1.0
  Br  Br9  1  0.57  0.3  0.82  1.0
  Br  Br10  1  0.15  0.36  0.23  1.0
  Br  Br11  1  0.83  0.21  0.82  1.0
  Br  Br12  1  0.26  0.16  0.23  1.0
  Br  Br13  1  0.54  0.25  0.0  1.0
  Br  Br14  1  0.78  0.97  0.06  1.0
  Br  Br15  1  0.63  0.54  0.06  1.0
  Br  Br16  1  0.57  0.3  0.65  1.0
  Br  Br17  1  0.74  0.5  0.23  1.0
  Br  Br18  1  0.94  0.91  0.0  1.0
  Br  Br19  1  0.86  0.26  0.0  1.0
  Br  Br20  1  0.63  0.54  0.41  1.0
  Br  Br21  1  0.78  0.97  0.41  1.0

data_Ti(AlBr4)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.4
_cell_length_b   10.47
_cell_length_c   13.51
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti(AlBr4)2
_chemical_formula_sum   'Ti2 Al4 Br16'
_cell_volume   905.81
_cell_formula_units_Z   2
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  0.0  0.0  0.0  1.0
  Ti  Ti1  1  0.8  0.77  0.24  1.0
  Al  Al2  1  0.09  0.0  0.6  1.0
  Al  Al3  1  0.3  0.77  0.64  1.0
  Al  Al4  1  0.3  0.77  0.84  1.0
  Al  Al5  1  0.5  0.0  0.89  1.0
  Br  Br6  1  0.06  0.0  0.09  1.0
  Br  Br7  1  0.14  0.0  0.74  1.0
  Br  Br8  1  0.17  0.18  0.79  1.0
  Br  Br9  1  0.17  0.35  0.79  1.0
  Br  Br10  1  0.22  0.59  0.03  1.0
  Br  Br11  1  0.22  0.94  0.03  1.0
  Br  Br12  1  0.26  0.77  0.5  1.0
  Br  Br13  1  0.34  0.77  0.99  1.0
  Br  Br14  1  0.37  0.59  0.46  1.0
  Br  Br15  1  0.37  0.94  0.46  1.0
  Br  Br16  1  0.43  0.18  0.7  1.0
  Br  Br17  1  0.43  0.35  0.7  1.0
  Br  Br18  1  0.46  0.0  0.75  1.0
  Br  Br19  1  0.54  0.0  0.4  1.0
  Br  Br20  1  0.74  0.77  0.84  1.0
  Br  Br21  1  0.85  0.77  0.64  1.0

Ti Ti Al Al Al Al Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br Br