data_Ba2SnS3F2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.15
_cell_length_b   19.33
_cell_length_c   6.2
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2SnS3F2
_chemical_formula_sum   'Ba8 Sn4 S12 F8'
_cell_volume   737.05
_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  0.56  0.51  0.02  1.0
  Ba  Ba1  1  0.52  0.82  0.12  1.0
  Ba  Ba2  1  0.63  0.15  0.08  1.0
  Ba  Ba3  1  0.6  0.18  0.18  1.0
  Ba  Ba4  1  0.6  0.82  0.18  1.0
  Ba  Ba5  1  0.63  0.51  0.08  1.0
  Ba  Ba6  1  0.52  0.18  0.12  1.0
  Ba  Ba7  1  0.56  0.15  0.02  1.0
  Sn  Sn28  1  0.95  0.83  0.52  1.0
  Sn  Sn29  1  0.29  0.5  0.62  1.0
  Sn  Sn30  1  0.87  0.83  0.58  1.0
  Sn  Sn31  1  0.21  0.5  0.68  1.0
  S  S16  1  0.49  0.83  0.17  1.0
  S  S17  1  0.58  0.5  0.27  1.0
  S  S18  1  0.57  0.83  0.93  1.0
  S  S19  1  0.66  0.5  0.03  1.0
  S  S20  1  0.63  0.67  0.1  1.0
  S  S21  1  0.6  0.66  0.01  1.0
  S  S22  1  0.55  1.0  0.19  1.0
  S  S23  1  0.52  0.33  0.09  1.0
  S  S24  1  0.52  0.66  0.09  1.0
  S  S25  1  0.55  0.67  0.19  1.0
  S  S26  1  0.6  0.33  0.01  1.0
  S  S27  1  0.63  1.0  0.1  1.0
  F  F8  1  0.15  0.02  0.69  1.0
  F  F9  1  0.08  0.31  0.59  1.0
  F  F10  1  0.07  0.65  0.61  1.0
  F  F11  1  0.0  0.68  0.51  1.0
  F  F12  1  0.0  0.31  0.51  1.0
  F  F13  1  0.07  0.02  0.61  1.0
  F  F14  1  0.08  0.68  0.59  1.0
  F  F15  1  0.15  0.65  0.69  1.0

data_Ba2SnS3F2
_symmetry_space_group_name_H-M   P-1
_cell_length_a   6.15
_cell_length_b   6.2
_cell_length_c   19.33
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ba2SnS3F2
_chemical_formula_sum   'Ba8 Sn4 S12 F8'
_cell_volume   737.05
_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  0.02  0.58  0.15  1.0
  Ba  Ba1  2  0.02  0.58  0.51  1.0
  Ba  Ba2  2  0.06  0.48  0.49  1.0
  Ba  Ba3  2  0.06  0.48  0.85  1.0
  Sn  Sn4  2  0.29  0.98  0.17  1.0
  Sn  Sn5  2  0.37  0.92  0.17  1.0
  S  S6  2  0.01  0.67  0.83  1.0
  S  S7  2  0.02  0.41  0.67  1.0
  S  S8  2  0.02  0.41  1.0  1.0
  S  S9  2  0.05  0.51  0.0  1.0
  S  S10  2  0.05  0.51  0.33  1.0
  S  S11  2  0.08  0.43  0.83  1.0
  F  F12  2  0.43  0.91  0.02  1.0
  F  F13  2  0.43  0.91  0.65  1.0
  F  F14  2  0.5  0.01  0.35  1.0
  F  F15  2  0.5  0.01  0.98  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Sn Sn Sn Sn S S S S S S S S S S S S F F F F F F F F