data_Fe3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81
_cell_length_b   6.81
_cell_length_c   6.81
_cell_angle_alpha   58.53
_cell_angle_beta   58.53
_cell_angle_gamma   58.53
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3S4
_chemical_formula_sum   'Fe6 S8'
_cell_volume   215.61
_cell_formula_units_Z   2
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  0.08  0.81  1.0
  Fe  Fe1  1  0.66  0.96  0.81  1.0
  Fe  Fe2  1  0.34  0.96  0.81  1.0
  Fe  Fe3  1  0.0  0.0  0.0  1.0
  Fe  Fe4  1  0.0  0.0  0.57  1.0
  Fe  Fe5  1  0.0  0.0  0.29  1.0
  S  S6  1  0.77  0.98  0.83  1.0
  S  S7  1  0.0  0.96  0.03  1.0
  S  S8  1  0.0  0.0  0.71  1.0
  S  S9  1  0.0  0.0  0.15  1.0
  S  S10  1  0.23  0.98  0.83  1.0
  S  S11  1  0.23  0.02  0.03  1.0
  S  S12  1  0.0  0.04  0.83  1.0
  S  S13  1  0.77  0.02  0.03  1.0

data_Fe3S4
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.66
_cell_length_b   6.66
_cell_length_c   6.81
_cell_angle_alpha   60.74
_cell_angle_beta   60.74
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3S4
_chemical_formula_sum   'Fe6 S8'
_cell_volume   215.61
_cell_formula_units_Z   2
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  0.43  0.57  1.0
  Fe  Fe2  1  0.0  0.71  0.29  1.0
  Fe  Fe3  1  0.04  0.19  0.43  1.0
  Fe  Fe4  1  0.04  0.19  0.11  1.0
  Fe  Fe5  1  0.92  0.19  0.89  1.0
  S  S6  1  0.0  0.29  0.71  1.0
  S  S7  1  0.0  0.85  0.15  1.0
  S  S8  1  0.02  0.17  0.57  1.0
  S  S9  1  0.02  0.17  0.04  1.0
  S  S10  1  0.04  0.97  0.99  1.0
  S  S11  1  0.96  0.17  0.87  1.0
  S  S12  1  0.98  0.97  0.29  1.0
  S  S13  1  0.98  0.97  0.82  1.0

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