data_SrTiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.58
_cell_length_b   3.16
_cell_length_c   6.18
_cell_angle_alpha   90.0
_cell_angle_beta   105.09
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTiB2
_chemical_formula_sum   'Sr1 Ti1 B2'
_cell_volume   67.56
_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  Sr2  1  0.84  0.58  0.44  1.0
  Ti  Ti3  1  0.43  0.0  0.46  1.0
  B  B0  1  0.07  0.58  0.82  1.0
  B  B1  1  0.02  0.0  0.19  1.0

data_SrTiB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.16
_cell_length_b   3.58
_cell_length_c   6.18
_cell_angle_alpha   105.09
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrTiB2
_chemical_formula_sum   'Sr1 Ti1 B2'
_cell_volume   67.56
_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  0.42  0.16  0.56  1.0
  Ti  Ti1  1  0.0  0.57  0.54  1.0
  B  B2  1  0.0  0.98  0.81  1.0
  B  B3  1  0.42  0.93  0.18  1.0

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