data_SrAlB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22
_cell_length_b   5.22
_cell_length_c   5.22
_cell_angle_alpha   135.7
_cell_angle_beta   135.7
_cell_angle_gamma   64.45
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrAlB2
_chemical_formula_sum   'Sr1 Al1 B2'
_cell_volume   68.61
_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  Sr3  1  0.97  0.0  0.21  1.0
  Al  Al0  1  0.0  0.0  0.42  1.0
  B  B1  1  0.0  0.97  0.21  1.0
  B  B2  1  0.0  0.0  0.0  1.0

data_SrAlB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.94
_cell_length_b   3.94
_cell_length_c   5.22
_cell_angle_alpha   112.15
_cell_angle_beta   112.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrAlB2
_chemical_formula_sum   'Sr1 Al1 B2'
_cell_volume   68.61
_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  0.21  0.24  0.24  1.0
  Al  Al1  1  0.42  0.42  0.42  1.0
  B  B2  1  0.0  0.0  0.0  1.0
  B  B3  1  0.24  0.21  0.24  1.0

Sr Al B B
Sr Al B B 0 2 + - o 0 1 + o o 0 3 + o o 1 2 o - o 2 3 o + o 