data_Ba2SiSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15
_cell_length_b   6.15
_cell_length_c   6.15
_cell_angle_alpha   128.6
_cell_angle_beta   128.6
_cell_angle_gamma   75.66
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2SiSn
_chemical_formula_sum   'Ba2 Si1 Sn1'
_cell_volume   138.34
_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  0.67  0.43  1.0
  Ba  Ba1  1  0.67  0.0  0.43  1.0
  Si  Si2  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.0  0.0  0.86  1.0

data_Ba2SiSn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.55
_cell_length_b   7.55
_cell_length_c   6.15
_cell_angle_alpha   90.0
_cell_angle_beta   127.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2SiSn
_chemical_formula_sum   'Ba4 Si2 Sn2'
_cell_volume   276.69
_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  4  0.4  0.17  0.24  1.0
  Si  Si1  2  0.0  0.0  0.0  1.0
  Sn  Sn2  2  0.14  0.0  0.14  1.0

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