data_SrTi2B
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.46
_cell_length_b   3.66
_cell_length_c   5.74
_cell_angle_alpha   90.0
_cell_angle_beta   111.37
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTi2B
_chemical_formula_sum   'Sr1 Ti2 B1'
_cell_volume   87.33
_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
  Sr  Sr1  1  0.19  0.0  0.67  1.0
  Ti  Ti2  1  0.43  0.83  0.76  1.0
  Ti  Ti3  1  0.94  0.83  0.59  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_SrTi2B
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   4.46
_cell_length_c   5.74
_cell_angle_alpha   111.37
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTi2B
_chemical_formula_sum   'Sr1 Ti2 B1'
_cell_volume   87.33
_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
  Sr  Sr0  1  0.0  0.81  0.33  1.0
  Ti  Ti1  1  0.17  0.06  0.41  1.0
  Ti  Ti2  1  0.17  0.57  0.24  1.0
  B  B3  1  0.0  0.0  0.0  1.0

Sr Ti Ti B