data_BaSn3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23
_cell_length_b   6.23
_cell_length_c   6.23
_cell_angle_alpha   133.06
_cell_angle_beta   133.06
_cell_angle_gamma   68.55
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSn3
_chemical_formula_sum   'Ba1 Sn3'
_cell_volume   126.46
_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  0.14  1.0
  Sn  Sn1  1  0.48  0.0  0.57  1.0
  Sn  Sn2  1  0.0  0.0  0.0  1.0
  Sn  Sn3  1  0.0  0.48  0.57  1.0

data_BaSn3
_symmetry_space_group_name_H-M   Cm
_cell_length_a   7.01
_cell_length_b   7.01
_cell_length_c   6.23
_cell_angle_alpha   90.0
_cell_angle_beta   124.28
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   BaSn3
_chemical_formula_sum   'Ba2 Sn6'
_cell_volume   252.92
_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  0.14  1.0
  Sn  Sn1  4  0.26  0.26  0.09  1.0
  Sn  Sn2  2  0.0  0.0  0.0  1.0

Ba Sn Sn Sn