data_Ti2BCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.01
_cell_length_b   3.04
_cell_length_c   6.61
_cell_angle_alpha   90.0
_cell_angle_beta   94.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BCl
_chemical_formula_sum   'Ti2 B1 Cl1'
_cell_volume   60.27
_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  0.35  0.52  0.39  1.0
  Ti  Ti3  1  0.15  0.52  0.2  1.0
  B  B0  1  0.0  0.0  0.0  1.0
  Cl  Cl1  1  0.25  0.0  0.3  1.0

data_Ti2BCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.01
_cell_length_b   3.04
_cell_length_c   6.61
_cell_angle_alpha   90.0
_cell_angle_beta   94.34
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BCl
_chemical_formula_sum   'Ti2 B1 Cl1'
_cell_volume   60.27
_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  0.15  0.52  0.2  1.0
  Ti  Ti1  1  0.35  0.52  0.39  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  Cl  Cl3  1  0.25  0.0  0.3  1.0

Ti Ti B Cl
Ti Ti B Cl 0 3 o + o 0 3 o o o 0 1 o o o 1 3 o o o 1 3 o + o 1 2 o + o 1 2 o o o 2 3 o o o 