data_Ti2BCl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.16
_cell_length_b   4.63
_cell_length_c   4.63
_cell_angle_alpha   36.15
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BCl
_chemical_formula_sum   'Ti2 B1 Cl1'
_cell_volume   52.65
_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  0.08  0.0  0.78  1.0
  Ti  Ti3  1  0.0  0.0  0.58  1.0
  B  B0  1  0.0  0.0  0.26  1.0
  Cl  Cl1  1  0.08  0.0  0.38  1.0

data_Ti2BCl
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.87
_cell_length_b   4.16
_cell_length_c   4.63
_cell_angle_alpha   90.0
_cell_angle_beta   108.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2BCl
_chemical_formula_sum   'Ti2 B1 Cl1'
_cell_volume   52.65
_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  0.22  0.08  0.22  1.0
  Ti  Ti1  1  0.42  0.0  0.42  1.0
  B  B2  1  0.74  0.0  0.74  1.0
  Cl  Cl3  1  0.62  0.08  0.62  1.0

Ti Ti B Cl