data_Ti2SiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   4.46
_cell_length_c   2.69
_cell_angle_alpha   91.38
_cell_angle_beta   91.38
_cell_angle_gamma   107.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2SiB
_chemical_formula_sum   'Ti2 Si1 B1'
_cell_volume   51.01
_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  0.26  0.2  0.34  1.0
  Ti  Ti3  1  0.26  0.8  0.34  1.0
  Si  Si1  1  0.64  0.0  0.0  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Ti2SiB
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   4.46
_cell_length_c   4.46
_cell_angle_alpha   107.53
_cell_angle_beta   91.38
_cell_angle_gamma   91.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2SiB
_chemical_formula_sum   'Ti2 Si1 B1'
_cell_volume   51.01
_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  0.34  0.26  0.8  1.0
  Ti  Ti1  1  0.34  0.26  0.2  1.0
  Si  Si2  1  0.0  0.64  0.0  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Ti Ti Si B