data_AlZnAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.63
_cell_length_b   5.23
_cell_length_c   2.98
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlZnAs2
_chemical_formula_sum   'Al1 Zn1 As2'
_cell_volume   72.29
_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  0.58  1.0
  Zn  Zn3  1  0.32  0.62  0.2  1.0
  As  As1  1  0.0  0.62  0.59  1.0
  As  As2  1  0.32  0.0  0.1  1.0

data_AlZnAs2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.98
_cell_length_b   4.63
_cell_length_c   5.23
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   AlZnAs2
_chemical_formula_sum   'Al1 Zn1 As2'
_cell_volume   72.29
_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  0.58  0.0  0.0  1.0
  Zn  Zn1  1  0.2  0.32  0.62  1.0
  As  As2  1  0.1  0.32  0.0  1.0
  As  As3  1  0.59  0.0  0.62  1.0

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