data_FeS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56
_cell_length_b   6.56
_cell_length_c   5.16
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeS
_chemical_formula_sum   'Fe8 S8'
_cell_volume   192.48
_cell_formula_units_Z   8
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  0.88  0.7  0.08  1.0
  Fe  Fe1  1  0.68  0.7  0.08  1.0
  Fe  Fe2  1  0.28  0.28  0.08  1.0
  Fe  Fe3  1  0.0  0.0  0.32  1.0
  Fe  Fe4  1  0.6  0.98  0.66  1.0
  Fe  Fe5  1  0.4  0.98  0.66  1.0
  Fe  Fe6  1  0.0  0.4  0.66  1.0
  Fe  Fe7  1  0.0  0.0  0.9  1.0
  S  S8  1  0.0  0.9  0.18  1.0
  S  S9  1  0.36  0.73  0.18  1.0
  S  S10  1  0.64  0.73  0.18  1.0
  S  S11  1  0.28  0.89  0.53  1.0
  S  S12  1  0.28  0.78  0.76  1.0
  S  S13  1  0.64  0.95  0.76  1.0
  S  S14  1  0.92  0.95  0.76  1.0
  S  S15  1  0.0  0.79  0.11  1.0

data_FeS
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.16
_cell_length_b   6.56
_cell_length_c   6.56
_cell_angle_alpha   120.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeS
_chemical_formula_sum   'Fe8 S8'
_cell_volume   192.48
_cell_formula_units_Z   8
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  0.08  0.28  0.28  1.0
  Fe  Fe1  1  0.08  0.68  0.7  1.0
  Fe  Fe2  1  0.08  0.88  0.7  1.0
  Fe  Fe3  1  0.32  0.0  0.0  1.0
  Fe  Fe4  1  0.66  0.0  0.4  1.0
  Fe  Fe5  1  0.66  0.4  0.98  1.0
  Fe  Fe6  1  0.66  0.6  0.98  1.0
  Fe  Fe7  1  0.9  0.0  0.0  1.0
  S  S8  1  0.11  0.0  0.79  1.0
  S  S9  1  0.18  0.0  0.9  1.0
  S  S10  1  0.18  0.36  0.73  1.0
  S  S11  1  0.18  0.64  0.73  1.0
  S  S12  1  0.53  0.28  0.89  1.0
  S  S13  1  0.76  0.28  0.78  1.0
  S  S14  1  0.76  0.64  0.95  1.0
  S  S15  1  0.76  0.92  0.95  1.0

Fe Fe Fe Fe Fe Fe Fe Fe S S S S S S S S
Fe Fe Fe Fe Fe Fe Fe Fe S S S S S S S S 0 15 + o o 1 10 o o o 1 9 o o o 2 7 o o - 2 3 o o o 2 8 o - o 3 8 o - o 3 6 o o o 4 13 o o o 4 6 + + o 5 11 o o o 5 12 o o o 6 13 - - o 6 7 o o o 6 14 - - o 6 11 o o o 6 12 o o o 7 14 - - o 8 15 o o o 9 11 o o o 9 10 o o o 11 12 o o o 