data_Al2ZnS4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.45
_cell_length_b   12.45
_cell_length_c   12.45
_cell_angle_alpha   17.01
_cell_angle_beta   17.01
_cell_angle_gamma   17.01
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2ZnS4
_chemical_formula_sum   'Al2 Zn1 S4'
_cell_volume   144.02
_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  0.03  1.0
  Al  Al1  1  0.0  0.0  0.64  1.0
  Zn  Zn2  1  0.0  0.0  0.3  1.0
  S  S3  1  0.0  0.0  0.46  1.0
  S  S4  1  0.0  0.0  0.26  1.0
  S  S5  1  0.0  0.0  0.68  1.0
  S  S6  1  0.0  0.0  0.88  1.0

data_Al2ZnS4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.38
_cell_length_b   3.68
_cell_length_c   12.45
_cell_angle_alpha   90.0
_cell_angle_beta   99.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Al2ZnS4
_chemical_formula_sum   'Al4 Zn2 S8'
_cell_volume   288.04
_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+1/2, y+1/2, z'
  4  '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
  Al  Al0  2  0.0  0.0  0.36  1.0
  Al  Al1  2  0.0  0.0  0.97  1.0
  Zn  Zn2  2  0.0  0.0  0.7  1.0
  S  S3  2  0.0  0.0  0.12  1.0
  S  S4  2  0.0  0.0  0.32  1.0
  S  S5  2  0.0  0.0  0.54  1.0
  S  S6  2  0.0  0.0  0.74  1.0

Al Al Zn S S S S