data_Ti2SiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.29
_cell_length_b   4.78
_cell_length_c   4.78
_cell_angle_alpha   42.14
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2SiB
_chemical_formula_sum   'Ti2 Si1 B1'
_cell_volume   50.57
_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  0.0  0.0  0.7  1.0
  Ti  Ti3  1  0.65  0.0  0.43  1.0
  Si  Si1  1  0.65  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.27  1.0

data_Ti2SiB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.29
_cell_length_b   3.44
_cell_length_c   4.78
_cell_angle_alpha   111.07
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2SiB
_chemical_formula_sum   'Ti2 Si1 B1'
_cell_volume   50.57
_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  0.7  0.7  1.0
  Ti  Ti1  1  0.35  0.43  0.43  1.0
  Si  Si2  1  0.35  0.0  0.0  1.0
  B  B3  1  0.0  0.27  0.27  1.0

Ti Ti Si B