data_Fe2SiS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.02
_cell_length_b   6.91
_cell_length_c   5.73
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2SiS4
_chemical_formula_sum   'Fe8 Si4 S16'
_cell_volume   475.43
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.45  0.0  1.0
  Fe  Fe2  1  0.1  0.18  0.02  1.0
  Fe  Fe3  1  0.11  0.18  0.85  1.0
  Fe  Fe4  1  0.01  0.0  0.86  1.0
  Fe  Fe5  1  0.01  0.45  0.86  1.0
  Fe  Fe6  1  0.91  0.73  0.88  1.0
  Fe  Fe7  1  0.91  0.73  0.71  1.0
  Si  Si24  1  0.95  0.73  0.53  1.0
  Si  Si25  1  0.96  0.73  0.34  1.0
  Si  Si26  1  0.06  0.18  0.39  1.0
  Si  Si27  1  0.07  0.18  0.2  1.0
  S  S8  1  0.09  0.18  0.25  1.0
  S  S9  1  0.93  0.73  0.39  1.0
  S  S10  1  0.99  0.04  0.43  1.0
  S  S11  1  0.99  0.42  0.43  1.0
  S  S12  1  0.98  0.04  0.43  1.0
  S  S13  1  0.98  0.42  0.43  1.0
  S  S14  1  0.92  0.73  0.48  1.0
  S  S15  1  0.1  0.18  0.61  1.0
  S  S16  1  0.92  0.73  0.12  1.0
  S  S17  1  0.1  0.18  0.25  1.0
  S  S18  1  0.04  0.49  0.3  1.0
  S  S19  1  0.04  0.87  0.3  1.0
  S  S20  1  0.03  0.49  0.3  1.0
  S  S21  1  0.03  0.87  0.3  1.0
  S  S22  1  0.09  0.18  0.34  1.0
  S  S23  1  0.93  0.73  0.48  1.0

data_Fe2SiS4
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.73
_cell_length_b   6.91
_cell_length_c   12.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2SiS4
_chemical_formula_sum   'Fe8 Si4 S16'
_cell_volume   475.43
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.55  0.0  1.0
  Fe  Fe2  1  0.12  0.27  0.09  1.0
  Fe  Fe3  1  0.14  0.0  0.99  1.0
  Fe  Fe4  1  0.14  0.55  0.99  1.0
  Fe  Fe5  1  0.15  0.82  0.89  1.0
  Fe  Fe6  1  0.29  0.27  0.09  1.0
  Fe  Fe7  1  0.98  0.82  0.9  1.0
  Si  Si8  1  0.47  0.27  0.05  1.0
  Si  Si9  1  0.61  0.82  0.94  1.0
  Si  Si10  1  0.66  0.27  0.04  1.0
  Si  Si11  1  0.8  0.82  0.93  1.0
  S  S12  1  0.39  0.82  0.9  1.0
  S  S13  1  0.52  0.27  0.08  1.0
  S  S14  1  0.52  0.27  0.07  1.0
  S  S15  1  0.57  0.58  0.02  1.0
  S  S16  1  0.57  0.96  0.02  1.0
  S  S17  1  0.57  0.58  0.01  1.0
  S  S18  1  0.57  0.96  0.01  1.0
  S  S19  1  0.61  0.27  0.07  1.0
  S  S20  1  0.66  0.82  0.91  1.0
  S  S21  1  0.7  0.13  0.97  1.0
  S  S22  1  0.7  0.51  0.97  1.0
  S  S23  1  0.7  0.13  0.96  1.0
  S  S24  1  0.7  0.51  0.96  1.0
  S  S25  1  0.75  0.82  0.91  1.0
  S  S26  1  0.75  0.82  0.9  1.0
  S  S27  1  0.88  0.27  0.08  1.0

Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si S S S S S S S S S S S S S S S S
Fe Fe Fe Fe Fe Fe Fe Fe Si Si Si Si S S S S S S S S S S S S S S S S 0 4 o o - 1 5 o o - 2 11 o o o 2 3 o o - 3 19 o o o 6 7 o o o 6 20 o o + 7 8 o o o 8 27 o o o 9 13 o o o 9 20 o o o 10 26 o o o 10 19 o o o 11 12 o o o 12 21 o o o 12 26 o o o 13 18 o o o 13 27 o o o 13 20 o o o 14 16 o o o 15 17 o o o 18 27 o o o 19 26 o o o 21 26 o o o 22 24 o o o 23 25 o o o 