data_TiSn2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.55
_cell_length_b   5.53
_cell_length_c   5.53
_cell_angle_alpha   41.09
_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   71.45
_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  0.77  0.0  0.12  1.0
  Sn  Sn1  1  0.77  0.0  0.2  1.0
  Sn  Sn2  1  0.0  0.0  0.15  1.0
  B  B0  1  0.0  0.0  0.69  1.0

data_TiSn2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.55
_cell_length_b   3.88
_cell_length_c   5.53
_cell_angle_alpha   110.55
_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   71.45
_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  0.23  0.12  0.12  1.0
  Sn  Sn1  1  0.0  0.15  0.15  1.0
  Sn  Sn2  1  0.23  0.2  0.2  1.0
  B  B3  1  0.0  0.69  0.69  1.0

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