data_Ba2FeS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.18
_cell_length_b   4.17
_cell_length_c   12.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2FeS3
_chemical_formula_sum   'Ba8 Fe4 S12'
_cell_volume   614.97
_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  0.05  0.04  0.81  1.0
  Ba  Ba1  1  0.96  0.04  0.24  1.0
  Ba  Ba2  1  0.13  0.13  0.29  1.0
  Ba  Ba3  1  0.22  0.13  0.86  1.0
  Ba  Ba4  1  0.94  0.04  0.11  1.0
  Ba  Ba5  1  0.03  0.04  0.04  1.0
  Ba  Ba6  1  0.24  0.13  0.99  1.0
  Ba  Ba7  1  0.15  0.13  0.06  1.0
  Fe  Fe8  1  0.08  0.04  0.43  1.0
  Fe  Fe9  1  0.99  0.04  0.62  1.0
  Fe  Fe10  1  0.1  0.13  0.67  1.0
  Fe  Fe11  1  0.19  0.13  0.48  1.0
  S  S12  1  0.44  0.04  0.66  1.0
  S  S13  1  0.35  0.04  0.39  1.0
  S  S14  1  0.74  0.13  0.44  1.0
  S  S15  1  0.83  0.13  0.71  1.0
  S  S16  1  0.93  0.04  0.75  1.0
  S  S17  1  0.84  0.04  0.3  1.0
  S  S18  1  0.25  0.13  0.35  1.0
  S  S19  1  0.34  0.13  0.8  1.0
  S  S20  1  0.85  0.04  0.92  1.0
  S  S21  1  0.94  0.04  0.23  1.0
  S  S22  1  0.33  0.13  0.18  1.0
  S  S23  1  0.24  0.13  0.87  1.0

data_Ba2FeS3
_symmetry_space_group_name_H-M   P-1
_cell_length_a   4.17
_cell_length_b   12.1
_cell_length_c   12.18
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   2
_chemical_formula_structural   Ba2FeS3
_chemical_formula_sum   'Ba8 Fe4 S12'
_cell_volume   614.97
_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  0.04  0.01  0.06  1.0
  Ba  Ba1  2  0.04  0.24  0.04  1.0
  Ba  Ba2  2  0.04  0.81  0.13  1.0
  Ba  Ba3  2  0.04  0.94  0.15  1.0
  Fe  Fe4  2  0.04  0.43  0.1  1.0
  Fe  Fe5  2  0.04  0.62  0.01  1.0
  S  S6  2  0.04  0.13  0.24  1.0
  S  S7  2  0.04  0.3  0.16  1.0
  S  S8  2  0.04  0.39  0.65  1.0
  S  S9  2  0.04  0.66  0.74  1.0
  S  S10  2  0.04  0.75  0.25  1.0
  S  S11  2  0.04  0.82  0.15  1.0

Ba Ba Ba Ba Ba Ba Ba Ba Fe Fe Fe Fe S S S S S S S S S S S S