data_BaSn2S5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.75
_cell_length_b   10.83
_cell_length_c   11.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaSn2S5
_chemical_formula_sum   'Ba4 Sn8 S20'
_cell_volume   851.09
_cell_formula_units_Z   4
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  0.06  0.71  0.33  1.0
  Ba  Ba1  1  0.69  0.12  0.13  1.0
  Ba  Ba2  1  0.69  0.12  0.31  1.0
  Ba  Ba3  1  0.06  0.71  0.51  1.0
  Sn  Sn4  1  0.04  0.06  0.14  1.0
  Sn  Sn5  1  0.09  0.19  0.14  1.0
  Sn  Sn6  1  0.66  0.77  0.32  1.0
  Sn  Sn7  1  0.71  0.64  0.32  1.0
  Sn  Sn8  1  0.71  0.77  0.5  1.0
  Sn  Sn9  1  0.66  0.64  0.5  1.0
  Sn  Sn10  1  0.09  0.06  0.32  1.0
  Sn  Sn11  1  0.04  0.19  0.32  1.0
  S  S12  1  0.86  0.46  0.57  1.0
  S  S13  1  0.27  0.96  0.57  1.0
  S  S14  1  0.48  0.37  0.89  1.0
  S  S15  1  0.89  0.87  0.89  1.0
  S  S16  1  0.89  0.37  0.07  1.0
  S  S17  1  0.48  0.87  0.07  1.0
  S  S18  1  0.27  0.46  0.75  1.0
  S  S19  1  0.86  0.96  0.75  1.0
  S  S20  1  0.71  0.52  0.91  1.0
  S  S21  1  0.42  0.72  0.91  1.0
  S  S22  1  0.33  0.31  0.55  1.0
  S  S23  1  0.04  0.11  0.55  1.0
  S  S24  1  0.04  0.31  0.73  1.0
  S  S25  1  0.33  0.11  0.73  1.0
  S  S26  1  0.42  0.52  0.09  1.0
  S  S27  1  0.71  0.72  0.09  1.0
  S  S28  1  0.69  0.71  0.86  1.0
  S  S29  1  0.06  0.12  0.6  1.0
  S  S30  1  0.06  0.12  0.78  1.0
  S  S31  1  0.69  0.71  0.04  1.0

data_BaSn2S5
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.75
_cell_length_b   10.83
_cell_length_c   11.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   BaSn2S5
_chemical_formula_sum   'Ba4 Sn8 S20'
_cell_volume   851.09
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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  2  0.31  0.71  0.81  1.0
  Ba  Ba1  2  0.31  0.71  0.99  1.0
  Sn  Sn2  2  0.29  0.23  0.18  1.0
  Sn  Sn3  2  0.29  0.36  0.0  1.0
  Sn  Sn4  2  0.34  0.23  0.0  1.0
  Sn  Sn5  2  0.34  0.36  0.18  1.0
  S  S6  2  0.04  0.31  0.59  1.0
  S  S7  2  0.04  0.11  0.77  1.0
  S  S8  2  0.11  0.96  0.57  1.0
  S  S9  2  0.11  0.46  0.75  1.0
  S  S10  2  0.31  0.29  0.54  1.0
  S  S11  2  0.31  0.29  0.72  1.0
  S  S12  2  0.33  0.11  0.59  1.0
  S  S13  2  0.33  0.31  0.77  1.0
  S  S14  2  0.48  0.04  0.25  1.0
  S  S15  2  0.48  0.54  0.43  1.0

Ba Ba Ba Ba Sn Sn Sn Sn Sn Sn Sn Sn S S S S S S S S S S S S S S S S S S S S