data_Ba2ScSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.92
_cell_length_b   11.92
_cell_length_c   11.92
_cell_angle_alpha   19.22
_cell_angle_beta   19.22
_cell_angle_gamma   19.22
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2ScSn
_chemical_formula_sum   'Ba2 Sc1 Sn1'
_cell_volume   160.51
_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  0.61  1.0
  Ba  Ba1  1  0.0  0.0  0.49  1.0
  Sc  Sc2  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.0  0.0  0.55  1.0

data_Ba2ScSn
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.89
_cell_length_b   3.98
_cell_length_c   11.92
_cell_angle_alpha   90.0
_cell_angle_beta   101.11
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Ba2ScSn
_chemical_formula_sum   'Ba4 Sc2 Sn2'
_cell_volume   321.02
_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  0.39  1.0
  Ba  Ba1  2  0.0  0.0  0.51  1.0
  Sc  Sc2  2  0.0  0.0  0.0  1.0
  Sn  Sn3  2  0.0  0.0  0.45  1.0

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