data_[Al6Zn3Se12]
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
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [3.8902]
_cell_length_b [3.8902]
_cell_length_c [40.8565]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Al2ZnSe4]
_chemical_formula_sum '[Al6 Zn3 Se12]'
_cell_volume [535.4803]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.2430  1.0
  Zn  Zn1  3  0.0000  0.0000  0.0000  1.0
  Se  Se2  6  0.0000  0.0000  0.1170  1.0
  Se  Se3  6  0.0000  0.0000  0.2999  1.0
]