data_[Al4Tl8Sn4Se20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Tl  1.6200  1.9000  1.3325
  Sn  1.9600  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.8925]
_cell_length_b [19.2411]
_cell_length_c [13.2785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [AlTl2SnSe5]
_chemical_formula_sum '[Al4 Tl8 Sn4 Se20]'
_cell_volume [994.5166]
_cell_formula_units_Z [4]
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  4  0.0000  0.4438  0.4328  1.0
  Tl  Tl1  4  0.0000  0.1092  0.6697  1.0
  Tl  Tl2  4  0.0000  0.1244  0.3199  1.0
  Sn  Sn3  4  0.0000  0.2064  0.0296  1.0
  Se  Se4  4  0.0000  0.0477  0.0423  1.0
  Se  Se5  4  0.0000  0.2900  0.6738  1.0
  Se  Se6  4  0.0000  0.3206  0.3852  1.0
  Se  Se7  4  0.0000  0.3431  0.9880  1.0
  Se  Se8  4  0.0000  0.4902  0.7827  1.0
]