data_Al2FeS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.57
_cell_length_b   3.57
_cell_length_c   29.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2FeS4
_chemical_formula_sum   'Al2 Fe1 S4'
_cell_volume   321.0
_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
  Al  Al0  1  0.0  0.0  0.5  1.0
  Al  Al1  1  0.67  0.33  0.38  1.0
  Fe  Fe2  1  0.33  0.67  0.63  1.0
  S  S3  1  0.33  0.67  0.54  1.0
  S  S4  1  0.67  0.33  0.45  1.0
  S  S5  1  0.0  0.0  0.34  1.0
  S  S6  1  0.0  0.0  0.66  1.0

Al Al Fe S S S S 0 3 - - o 0 3 o o o 0 3 o - o 0 4 - o o 0 4 - - o 0 4 o o o 1 5 o o o 1 5 + + o 1 5 + o o 1 4 o o o 2 6 o + o 2 6 o o o 2 6 + + o 2 3 o o o 
data_Al2FeS4
_symmetry_space_group_name_H-M   P3m1
_cell_length_a   3.57
_cell_length_b   3.57
_cell_length_c   29.02
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   156
_chemical_formula_structural   Al2FeS4
_chemical_formula_sum   'Al2 Fe1 S4'
_cell_volume   321.0
_cell_formula_units_Z   1
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'
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
  Al  Al0  1  0.0  0.0  0.5  1.0
  Al  Al1  1  0.67  0.33  0.38  1.0
  Fe  Fe2  1  0.33  0.67  0.63  1.0
  S  S3  1  0.0  0.0  0.34  1.0
  S  S4  1  0.0  0.0  0.66  1.0
  S  S5  1  0.33  0.67  0.54  1.0
  S  S6  1  0.67  0.33  0.45  1.0

Al Al Fe S S S S