data_Ti6B7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.33
_cell_length_b   8.33
_cell_length_c   8.33
_cell_angle_alpha   30.22
_cell_angle_beta   30.22
_cell_angle_gamma   30.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti6B7
_chemical_formula_sum   'Ti6 B7'
_cell_volume   129.53
_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  Ti7  1  0.0  0.0  0.08  1.0
  Ti  Ti8  1  0.0  0.0  0.74  1.0
  Ti  Ti9  1  0.0  0.0  0.49  1.0
  Ti  Ti10  1  0.0  0.0  0.33  1.0
  Ti  Ti11  1  0.0  0.0  0.92  1.0
  Ti  Ti12  1  0.0  0.0  0.9  1.0
  B  B0  1  0.91  0.63  0.24  1.0
  B  B1  1  0.0  0.74  0.24  1.0
  B  B2  1  0.09  0.63  0.24  1.0
  B  B3  1  0.09  0.37  0.58  1.0
  B  B4  1  0.91  0.37  0.58  1.0
  B  B5  1  0.0  0.26  0.58  1.0
  B  B6  1  0.0  0.0  0.0  1.0

data_Ti6B7
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.34
_cell_length_b   4.34
_cell_length_c   8.33
_cell_angle_alpha   74.89
_cell_angle_beta   74.89
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti6B7
_chemical_formula_sum   'Ti6 B7'
_cell_volume   129.53
_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  0.08  0.92  1.0
  Ti  Ti1  1  0.0  0.1  0.9  1.0
  Ti  Ti2  1  0.0  0.26  0.74  1.0
  Ti  Ti3  1  0.0  0.51  0.49  1.0
  Ti  Ti4  1  0.0  0.67  0.33  1.0
  Ti  Ti5  1  0.0  0.92  0.08  1.0
  B  B6  1  0.0  0.0  0.0  1.0
  B  B7  1  0.26  0.76  0.98  1.0
  B  B8  1  0.37  0.76  0.78  1.0
  B  B9  1  0.37  0.76  0.97  1.0
  B  B10  1  0.63  0.42  0.04  1.0
  B  B11  1  0.63  0.42  0.85  1.0
  B  B12  1  0.74  0.42  0.84  1.0

Ti Ti Ti Ti Ti Ti B B B B B B B