data_BaSrB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.64
_cell_length_b   5.64
_cell_length_c   7.9
_cell_angle_alpha   130.01
_cell_angle_beta   130.01
_cell_angle_gamma   33.75
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSrB2
_chemical_formula_sum   'Ba1 Sr1 B2'
_cell_volume   103.22
_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
  Ba  Ba2  1  0.35  0.0  0.92  1.0
  Sr  Sr3  1  0.0  0.0  0.0  1.0
  B  B0  1  0.67  0.0  0.75  1.0
  B  B1  1  0.81  0.0  0.1  1.0

data_BaSrB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   5.64
_cell_length_c   6.08
_cell_angle_alpha   84.73
_cell_angle_beta   74.38
_cell_angle_gamma   73.13
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSrB2
_chemical_formula_sum   'Ba1 Sr1 B2'
_cell_volume   103.22
_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
  Ba  Ba0  1  0.0  0.42  0.92  1.0
  Sr  Sr1  1  0.0  0.0  0.0  1.0
  B  B2  1  0.0  0.71  0.1  1.0
  B  B3  1  0.0  0.92  0.75  1.0

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