data_BaScSn2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.38
_cell_length_b   6.38
_cell_length_c   6.38
_cell_angle_alpha   136.63
_cell_angle_beta   136.63
_cell_angle_gamma   63.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScSn2
_chemical_formula_sum   'Ba1 Sc1 Sn2'
_cell_volume   121.1
_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  0.36  0.72  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.36  0.0  0.72  1.0
  Sn  Sn3  1  0.0  0.0  0.44  1.0

data_BaScSn2
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.72
_cell_length_b   4.72
_cell_length_c   6.38
_cell_angle_alpha   111.69
_cell_angle_beta   111.69
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaScSn2
_chemical_formula_sum   'Ba1 Sc1 Sn2'
_cell_volume   121.1
_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  0.64  0.36  0.64  1.0
  Sc  Sc1  1  0.0  0.0  0.0  1.0
  Sn  Sn2  1  0.28  0.0  0.64  1.0
  Sn  Sn3  1  0.56  0.0  0.56  1.0

Ba Sc Sn Sn