data_FeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54
_cell_length_b   5.89
_cell_length_c   5.43
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeS2
_chemical_formula_sum   'Fe4 S8'
_cell_volume   177.46
_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  0.77  0.48  0.08  1.0
  Fe  Fe1  1  0.77  0.41  0.36  1.0
  Fe  Fe2  1  0.0  0.48  0.36  1.0
  Fe  Fe3  1  0.0  0.41  0.08  1.0
  S  S4  1  0.95  0.38  0.18  1.0
  S  S5  1  0.95  0.51  0.9  1.0
  S  S6  1  0.82  0.38  0.9  1.0
  S  S7  1  0.82  0.51  0.18  1.0
  S  S8  1  0.72  0.38  0.26  1.0
  S  S9  1  0.72  0.51  0.54  1.0
  S  S10  1  0.59  0.38  0.54  1.0
  S  S11  1  0.59  0.51  0.26  1.0

data_FeS2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.43
_cell_length_b   5.54
_cell_length_c   5.89
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeS2
_chemical_formula_sum   'Fe4 S8'
_cell_volume   177.46
_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  0.08  0.0  0.41  1.0
  Fe  Fe1  1  0.08  0.77  0.48  1.0
  Fe  Fe2  1  0.36  0.0  0.48  1.0
  Fe  Fe3  1  0.36  0.77  0.41  1.0
  S  S4  1  0.18  0.82  0.51  1.0
  S  S5  1  0.18  0.95  0.38  1.0
  S  S6  1  0.26  0.59  0.51  1.0
  S  S7  1  0.26  0.72  0.38  1.0
  S  S8  1  0.54  0.59  0.38  1.0
  S  S9  1  0.54  0.72  0.51  1.0
  S  S10  1  0.9  0.82  0.38  1.0
  S  S11  1  0.9  0.95  0.51  1.0

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