data_Ba2SiB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.32
_cell_length_b   9.32
_cell_length_c   9.32
_cell_angle_alpha   25.66
_cell_angle_beta   25.66
_cell_angle_gamma   25.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2SiB
_chemical_formula_sum   'Ba2 Si1 B1'
_cell_volume   133.48
_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  Ba1  1  0.0  0.0  0.96  1.0
  Ba  Ba2  1  0.0  0.0  0.06  1.0
  Si  Si3  1  0.0  0.0  0.51  1.0
  B  B0  1  0.0  0.0  0.0  1.0

data_Ba2SiB
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.17
_cell_length_b   4.14
_cell_length_c   9.32
_cell_angle_alpha   90.0
_cell_angle_beta   104.86
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2SiB
_chemical_formula_sum   'Ba4 Si2 B2'
_cell_volume   266.96
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.04  1.0
  Ba  Ba1  2  0.0  0.0  0.94  1.0
  Si  Si2  2  0.0  0.0  0.49  1.0
  B  B3  2  0.0  0.0  0.0  1.0

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