data_FeS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.57
_cell_length_b   6.57
_cell_length_c   6.57
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeS2
_chemical_formula_sum   'Fe4 S8'
_cell_volume   200.9
_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  0.49  0.49  0.16  1.0
  Fe  Fe1  1  0.49  0.16  0.49  1.0
  Fe  Fe2  1  0.16  0.49  0.49  1.0
  Fe  Fe3  1  0.16  0.16  0.16  1.0
  S  S4  1  0.44  0.44  0.44  1.0
  S  S5  1  0.18  0.77  0.77  1.0
  S  S6  1  0.77  0.77  0.18  1.0
  S  S7  1  0.77  0.18  0.77  1.0
  S  S8  1  0.18  0.18  0.18  1.0
  S  S9  1  0.44  0.85  0.85  1.0
  S  S10  1  0.85  0.44  0.85  1.0
  S  S11  1  0.85  0.85  0.44  1.0

data_FeS2
_symmetry_space_group_name_H-M   R3m
_cell_length_a   6.57
_cell_length_b   6.57
_cell_length_c   16.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   FeS2
_chemical_formula_sum   'Fe12 S24'
_cell_volume   602.7
_cell_formula_units_Z   12
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-y, x-y, z'
  3  '-x+y, -x, z'
  4  '-y, -x, z'
  5  '-x+y, y, z'
  6  'x, x-y, z'
  7  'x+1/3, y+2/3, z+2/3'
  8  '-y+1/3, x-y+2/3, z+2/3'
  9  '-x+y+1/3, -x+2/3, z+2/3'
  10  '-y+1/3, -x+2/3, z+2/3'
  11  '-x+y+1/3, y+2/3, z+2/3'
  12  'x+1/3, x-y+2/3, z+2/3'
  13  'x+2/3, y+1/3, z+1/3'
  14  '-y+2/3, x-y+1/3, z+1/3'
  15  '-x+y+2/3, -x+1/3, z+1/3'
  16  '-y+2/3, -x+1/3, z+1/3'
  17  '-x+y+2/3, y+1/3, z+1/3'
  18  'x+2/3, x-y+1/3, z+1/3'
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  9  0.22  0.11  0.62  1.0
  Fe  Fe1  3  0.0  0.0  0.84  1.0
  S  S2  9  0.06  0.53  0.76  1.0
  S  S3  9  0.2  0.39  0.95  1.0
  S  S4  3  0.0  0.0  0.56  1.0
  S  S5  3  0.0  0.0  0.82  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 4 o o o 0 9 o o - 0 10 o o - 1 4 o o o 1 9 o - o 1 11 o - o 2 4 o o o 2 10 - o o 2 11 - o o 3 8 o o o 4 5 o o o 4 6 o o o 4 7 o o o 5 7 - + o 5 6 - o + 5 9 o o o 6 7 o + - 6 11 o o o 7 10 o o o 9 10 o o o 9 11 o o o 10 11 o o o 