data_BaSiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.05
_cell_length_b   4.05
_cell_length_c   5.6
_cell_angle_alpha   97.67
_cell_angle_beta   97.67
_cell_angle_gamma   51.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSiB2
_chemical_formula_sum   'Ba1 Si1 B2'
_cell_volume   71.46
_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  0.9  0.0  0.88  1.0
  Si  Si3  1  0.63  0.0  0.17  1.0
  B  B0  1  0.45  0.0  0.46  1.0
  B  B1  1  0.69  0.0  0.8  1.0

data_BaSiB2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.54
_cell_length_b   4.05
_cell_length_c   5.6
_cell_angle_alpha   97.67
_cell_angle_beta   90.0
_cell_angle_gamma   115.96
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSiB2
_chemical_formula_sum   'Ba1 Si1 B2'
_cell_volume   71.46
_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  0.1  0.12  1.0
  Si  Si1  1  0.0  0.37  0.83  1.0
  B  B2  1  0.0  0.31  0.2  1.0
  B  B3  1  0.0  0.55  0.54  1.0

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