data_TiB2Cl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   6.59
_cell_angle_alpha   102.05
_cell_angle_beta   102.05
_cell_angle_gamma   59.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiB2Cl
_chemical_formula_sum   'Ti1 B2 Cl1'
_cell_volume   53.35
_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  0.61  0.0  0.09  1.0
  B  B0  1  0.81  0.0  0.07  1.0
  B  B1  1  0.23  0.0  0.03  1.0
  Cl  Cl2  1  0.82  0.0  0.8  1.0

data_TiB2Cl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.1
_cell_length_b   3.1
_cell_length_c   6.59
_cell_angle_alpha   77.95
_cell_angle_beta   77.95
_cell_angle_gamma   59.99
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiB2Cl
_chemical_formula_sum   'Ti1 B2 Cl1'
_cell_volume   53.35
_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  0.39  0.0  0.09  1.0
  B  B1  1  0.19  0.0  0.07  1.0
  B  B2  1  0.77  0.0  0.03  1.0
  Cl  Cl3  1  0.18  0.0  0.8  1.0

Ti B B Cl