data_Al2ZnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   7.11
_cell_angle_alpha   60.0
_cell_angle_beta   60.0
_cell_angle_gamma   60.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2ZnS4
_chemical_formula_sum   'Al4 Zn2 S8'
_cell_volume   253.8
_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
  Al  Al0  1  0.28  0.28  0.28  1.0
  Al  Al1  1  0.77  0.77  0.28  1.0
  Al  Al2  1  0.28  0.77  0.77  1.0
  Al  Al3  1  0.77  0.28  0.77  1.0
  Zn  Zn12  1  0.0  0.0  0.0  1.0
  Zn  Zn13  1  0.51  0.51  0.51  1.0
  S  S4  1  0.7  0.7  0.7  1.0
  S  S5  1  0.38  0.38  0.7  1.0
  S  S6  1  0.7  0.38  0.38  1.0
  S  S7  1  0.38  0.7  0.38  1.0
  S  S8  1  0.87  0.87  0.87  1.0
  S  S9  1  0.19  0.19  0.87  1.0
  S  S10  1  0.19  0.87  0.19  1.0
  S  S11  1  0.87  0.19  0.19  1.0

data_Al2ZnS4
_symmetry_space_group_name_H-M   R3m
_cell_length_a   7.11
_cell_length_b   7.11
_cell_length_c   17.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   120.0
_symmetry_Int_Tables_number   160
_chemical_formula_structural   Al2ZnS4
_chemical_formula_sum   'Al12 Zn6 S24'
_cell_volume   761.4
_cell_formula_units_Z   6
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
  Al  Al0  9  0.17  0.34  0.06  1.0
  Al  Al1  3  0.0  0.0  0.72  1.0
  Zn  Zn2  3  0.0  0.0  0.0  1.0
  Zn  Zn3  3  0.0  0.0  0.49  1.0
  S  S4  9  0.11  0.21  0.52  1.0
  S  S5  9  0.21  0.11  0.92  1.0
  S  S6  3  0.0  0.0  0.13  1.0
  S  S7  3  0.0  0.0  0.3  1.0

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