data_[Al2Sn1Se4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [6.1100]
_cell_length_b [6.6580]
_cell_length_c [18.1764]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [106.2264]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Al2SnSe4]
_chemical_formula_sum '[Al2 Sn1 Se4]'
_cell_volume [709.9602]
_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  0.1482  0.8117  0.5173  1
  Al  Al1  1  0.6158  0.7757  0.5183  1
  Sn  Sn2  1  0.8979  0.2024  0.4297  1
  Se  Se3  1  0.3188  0.6250  0.5989  1
  Se  Se4  1  0.4466  0.9559  0.4242  1
  Se  Se5  1  0.8363  0.5989  0.4427  1
  Se  Se6  1  0.9433  0.0458  0.5689  1
]