data_Al2ZnAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.73
_cell_length_b   3.52
_cell_length_c   7.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2ZnAs
_chemical_formula_sum   'Al2 Zn1 As1'
_cell_volume   71.03
_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  0.42  0.76  0.73  1.0
  Al  Al1  1  0.28  0.76  0.67  1.0
  Zn  Zn3  1  0.0  0.0  0.0  1.0
  As  As2  1  0.35  0.0  0.7  1.0

data_Al2ZnAs
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.73
_cell_length_b   3.52
_cell_length_c   7.41
_cell_angle_alpha   90.0
_cell_angle_beta   90.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Al2ZnAs
_chemical_formula_sum   'Al2 Zn1 As1'
_cell_volume   71.03
_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  0.28  0.76  0.67  1.0
  Al  Al1  1  0.42  0.76  0.73  1.0
  Zn  Zn2  1  0.0  0.0  0.0  1.0
  As  As3  1  0.35  0.0  0.7  1.0

Al Al Zn As
Al Al Zn As 0 1 o o o 0 2 + + + 0 2 o + + 0 3 o + o 1 2 o + + 1 3 o + o 2 3 - o - 2 3 o o - 2 2 + o o 