data_TiBCl2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.57
_cell_length_b   7.57
_cell_length_c   3.38
_cell_angle_alpha   100.26
_cell_angle_beta   100.26
_cell_angle_gamma   24.34
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBCl2
_chemical_formula_sum   'Ti1 B1 Cl2'
_cell_volume   78.48
_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  0.09  0.0  0.66  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.57  0.0  0.3  1.0
  Cl  Cl2  1  0.61  0.0  0.03  1.0

data_TiBCl2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.19
_cell_length_b   3.38
_cell_length_c   7.57
_cell_angle_alpha   100.26
_cell_angle_beta   102.17
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiBCl2
_chemical_formula_sum   'Ti1 B1 Cl2'
_cell_volume   78.48
_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  0.0  0.66  0.09  1.0
  B  B1  1  0.0  0.0  0.0  1.0
  Cl  Cl2  1  0.0  0.03  0.61  1.0
  Cl  Cl3  1  0.0  0.3  0.57  1.0

Ti B Cl Cl