data_Fe(Mo3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   6.49
_cell_angle_alpha   92.61
_cell_angle_beta   92.61
_cell_angle_gamma   92.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe(Mo3S4)2
_chemical_formula_sum   'Fe1 Mo6 S8'
_cell_volume   271.94
_cell_formula_units_Z   1
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
  Mo  Mo1  1  0.34  0.42  0.21  1.0
  Mo  Mo2  1  0.56  0.86  0.21  1.0
  Mo  Mo3  1  0.1  0.71  0.21  1.0
  Mo  Mo4  1  0.66  0.58  0.5  1.0
  Mo  Mo5  1  0.44  0.14  0.5  1.0
  Mo  Mo6  1  0.9  0.29  0.5  1.0
  S  S7  1  0.0  0.0  0.32  1.0
  S  S8  1  0.0  0.0  0.39  1.0
  S  S9  1  0.15  0.32  0.44  1.0
  S  S10  1  0.7  0.31  0.44  1.0
  S  S11  1  0.15  0.37  0.44  1.0
  S  S12  1  0.85  0.68  0.27  1.0
  S  S13  1  0.3  0.69  0.27  1.0
  S  S14  1  0.85  0.63  0.27  1.0

data_Fe(Mo3S4)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   6.49
_cell_length_b   6.49
_cell_length_c   6.49
_cell_angle_alpha   92.61
_cell_angle_beta   92.61
_cell_angle_gamma   92.61
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe(Mo3S4)2
_chemical_formula_sum   'Fe1 Mo6 S8'
_cell_volume   271.94
_cell_formula_units_Z   1
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
  Mo  Mo1  1  0.1  0.71  0.21  1.0
  Mo  Mo2  1  0.34  0.42  0.21  1.0
  Mo  Mo3  1  0.44  0.14  0.5  1.0
  Mo  Mo4  1  0.56  0.86  0.21  1.0
  Mo  Mo5  1  0.66  0.58  0.5  1.0
  Mo  Mo6  1  0.9  0.29  0.5  1.0
  S  S7  1  0.0  0.0  0.32  1.0
  S  S8  1  0.0  0.0  0.39  1.0
  S  S9  1  0.15  0.37  0.44  1.0
  S  S10  1  0.15  0.32  0.44  1.0
  S  S11  1  0.3  0.69  0.27  1.0
  S  S12  1  0.7  0.31  0.44  1.0
  S  S13  1  0.85  0.68  0.27  1.0
  S  S14  1  0.85  0.63  0.27  1.0

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