data_TiSi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.78
_cell_length_b   6.78
_cell_length_c   6.78
_cell_angle_alpha   26.02
_cell_angle_beta   26.02
_cell_angle_gamma   26.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSi2B
_chemical_formula_sum   'Ti1 Si2 B1'
_cell_volume   52.85
_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  0.0  0.0  0.82  1.0
  Si  Si1  1  0.0  0.0  0.39  1.0
  Si  Si2  1  0.0  0.0  0.25  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_TiSi2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.29
_cell_length_b   3.05
_cell_length_c   6.78
_cell_angle_alpha   90.0
_cell_angle_beta   105.07
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiSi2B
_chemical_formula_sum   'Ti2 Si4 B2'
_cell_volume   105.7
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  -0.0  0.0  0.18  1.0
  Si  Si1  2  -0.0  0.0  0.61  1.0
  Si  Si2  2  -0.0  0.0  0.75  1.0
  B  B3  2  0.0  0.0  0.0  1.0

Ti Si Si B