data_[Al2Zn1Se4]
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 [Pm]
_cell_length_a [6.5172]
_cell_length_b [3.8699]
_cell_length_c [6.9872]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.3309]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [Al2ZnSe4]
_chemical_formula_sum '[Al2 Zn1 Se4]'
_cell_volume [176.2200]
_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  0.0284  0.5000  0.8487  1.0
  Al  Al1  1  0.4789  0.5000  0.1698  1.0
  Zn  Zn2  1  0.4888  0.0000  0.6559  1.0
  Se  Se3  1  0.1096  0.0000  0.6496  1.0
  Se  Se4  1  0.1205  0.5000  0.1704  1.0
  Se  Se5  1  0.6365  0.0000  0.3289  1.0
  Se  Se6  1  0.6373  0.5000  0.8433  1.0
]