data_Fe3S4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.63
_cell_length_b   12.63
_cell_length_c   12.63
_cell_angle_alpha   13.93
_cell_angle_beta   13.93
_cell_angle_gamma   13.93
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3S4
_chemical_formula_sum   'Fe3 S4'
_cell_volume   101.48
_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  0.38  1.0
  Fe  Fe1  1  0.0  0.0  0.27  1.0
  Fe  Fe2  1  0.0  0.0  0.17  1.0
  S  S3  1  0.0  0.0  0.46  1.0
  S  S4  1  0.0  0.0  0.08  1.0
  S  S5  1  0.0  0.0  0.19  1.0
  S  S6  1  0.0  0.0  0.36  1.0

data_Fe3S4
_symmetry_space_group_name_H-M   C2/m
_cell_length_a   5.3
_cell_length_b   3.06
_cell_length_c   12.63
_cell_angle_alpha   90.0
_cell_angle_beta   98.05
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   12
_chemical_formula_structural   Fe3S4
_chemical_formula_sum   'Fe6 S8'
_cell_volume   202.95
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-x, -y, -z'
  3  '-x, y, -z'
  4  'x, -y, z'
  5  'x+1/2, y+1/2, z'
  6  '-x+1/2, -y+1/2, -z'
  7  '-x+1/2, y+1/2, -z'
  8  'x+1/2, -y+1/2, 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  4  0.0  0.0  0.4  1.0
  Fe  Fe1  2  0.0  0.0  0.5  1.0
  S  S2  4  -0.0  0.0  0.42  1.0
  S  S3  4  0.0  0.0  0.31  1.0

Fe Fe Fe S S S S