data_[Al1Zn2Cl1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Zn  1.6500  1.3500  0.8800
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.2012]
_cell_length_b [3.2012]
_cell_length_c [7.4532]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [AlZn2Cl]
_chemical_formula_sum '[Al1 Zn2 Cl1]'
_cell_volume [76.3759]
_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  0.0000  0.0000  0.4785  1
  Zn  Zn1  1  0.0000  0.0000  0.0625  1
  Zn  Zn2  1  0.5000  0.5000  0.2544  1
  Cl  Cl3  1  0.5000  0.5000  0.7047  1
]