data_TiSn2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.21
_cell_length_b   3.21
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiSn2B
_chemical_formula_sum   'Ti1 Sn2 B1'
_cell_volume   78.58
_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  0.6  0.6  0.54  1.0
  Sn  Sn1  1  0.6  0.6  0.38  1.0
  Sn  Sn2  1  0.0  0.0  0.37  1.0
  B  B0  1  0.0  0.0  0.82  1.0

data_TiSn2B
_symmetry_space_group_name_H-M   Cm
_cell_length_a   4.53
_cell_length_b   4.53
_cell_length_c   7.65
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   TiSn2B
_chemical_formula_sum   'Ti2 Sn4 B2'
_cell_volume   157.17
_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  0.1  0.5  0.54  1.0
  Sn  Sn1  2  0.0  0.0  0.37  1.0
  Sn  Sn2  2  0.1  0.5  0.38  1.0
  B  B3  2  0.0  0.0  0.82  1.0

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