data_BaScSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75
_cell_length_b   5.75
_cell_length_c   5.75
_cell_angle_alpha   126.42
_cell_angle_beta   126.42
_cell_angle_gamma   79.2
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScSn2
_chemical_formula_sum   'Ba1 Sc1 Sn2'
_cell_volume   118.75
_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  0.43  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.59  0.0  0.21  1.0
  Sn  Sn3  1  0.0  0.59  0.21  1.0

data_BaScSn2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.32
_cell_length_b   7.32
_cell_length_c   5.75
_cell_angle_alpha   90.0
_cell_angle_beta   129.6
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaScSn2
_chemical_formula_sum   'Ba2 Sc2 Sn4'
_cell_volume   237.51
_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  0.43  1.0
  Sc  Sc1  2  0.0  0.0  0.0  1.0
  Sn  Sn2  4  0.21  0.79  0.62  1.0

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