data_TiSi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.75
_cell_length_b   4.75
_cell_length_c   4.75
_cell_angle_alpha   137.9
_cell_angle_beta   137.9
_cell_angle_gamma   61.06
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSi2B
_chemical_formula_sum   'Ti1 Si2 B1'
_cell_volume   47.64
_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  0.09  1.0
  Si  Si1  1  0.71  0.0  0.05  1.0
  Si  Si2  1  0.0  0.71  0.05  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   4.83
_cell_length_b   4.83
_cell_length_c   4.75
_cell_angle_alpha   90.0
_cell_angle_beta   120.53
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiSi2B
_chemical_formula_sum   'Ti2 Si4 B2'
_cell_volume   95.28
_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  0.41  0.5  0.91  1.0
  Si  Si1  4  0.31  0.35  0.66  1.0
  B  B2  2  0.0  0.0  0.0  1.0

Ti Si Si B