data_Ba2SiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.89
_cell_length_b   9.89
_cell_length_c   9.89
_cell_angle_alpha   25.81
_cell_angle_beta   25.81
_cell_angle_gamma   25.81
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2SiSb
_chemical_formula_sum   'Ba2 Si1 Sb1'
_cell_volume   161.68
_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  0.0  0.26  1.0
  Ba  Ba1  1  0.0  0.0  0.42  1.0
  Si  Si3  1  0.0  0.0  0.0  1.0
  Sb  Sb2  1  0.0  0.0  0.34  1.0

data_Ba2SiSb
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.65
_cell_length_b   4.42
_cell_length_c   9.89
_cell_angle_alpha   90.0
_cell_angle_beta   104.94
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2SiSb
_chemical_formula_sum   'Ba4 Si2 Sb2'
_cell_volume   323.35
_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  0.58  1.0
  Ba  Ba1  2  -0.0  0.0  0.74  1.0
  Si  Si2  2  0.0  0.0  0.0  1.0
  Sb  Sb3  2  -0.0  0.0  0.66  1.0

Ba Ba Si Sb
Ba Ba Si Sb 0 3 o o o 0 2 o o o 1 3 o o o 