data_Ti2SnB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   5.11
_cell_angle_alpha   136.85
_cell_angle_beta   136.85
_cell_angle_gamma   62.67
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2SnB
_chemical_formula_sum   'Ti2 Sn1 B1'
_cell_volume   61.79
_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  0.37  1.0
  Ti  Ti3  1  0.0  0.88  0.18  1.0
  Sn  Sn1  1  0.88  0.0  0.18  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Ti2SnB
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.76
_cell_length_b   3.76
_cell_length_c   5.11
_cell_angle_alpha   111.58
_cell_angle_beta   111.58
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2SnB
_chemical_formula_sum   'Ti2 Sn1 B1'
_cell_volume   61.79
_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  0.63  0.0  0.63  1.0
  Ti  Ti1  1  0.7  0.88  0.7  1.0
  Sn  Sn2  1  0.82  0.0  0.7  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Ti Ti Sn B
Ti Ti Sn B 0 2 - o o 0 1 o - o 1 2 - + o 1 3 o + o 2 3 + o o 