data_[Al2Zn1Se1S3]
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
  Se  2.5500  1.1500  1.0133
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [5.3943]
_cell_length_b [5.4167]
_cell_length_c [6.4538]
_cell_angle_alpha [113.7948]
_cell_angle_beta [113.9092]
_cell_angle_gamma [90.8568]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Al2ZnSeS3]
_chemical_formula_sum '[Al2 Zn1 Se1 S3]'
_cell_volume [154.1061]
_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  0.5028  0.4930  0.9956  1
  Al  Al1  1  0.7593  0.2595  0.5060  1
  Zn  Zn2  1  0.9935  0.0024  0.9954  1
  Se  Se3  1  0.3784  0.8667  0.2707  1
  S  S4  1  0.1285  0.1308  0.7399  1
  S  S5  1  0.6164  0.6133  0.7400  1
  S  S6  1  0.8713  0.3843  0.2525  1
]