data_[Al4Tl8Sb4Se20]
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
  Sb  2.0500  1.4500  0.8300
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [3.9180]
_cell_length_b [19.1643]
_cell_length_c [13.2688]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [AlTl2SbSe5]
_chemical_formula_sum '[Al4 Tl8 Sb4 Se20]'
_cell_volume [996.3086]
_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  0.4465  0.4324  1.0
  Tl  Tl1  4  0.0000  0.1084  0.6726  1.0
  Tl  Tl2  4  0.0000  0.1246  0.3201  1.0
  Sb  Sb3  4  0.0000  0.2051  0.0298  1.0
  Se  Se4  4  0.0000  0.0408  0.0393  1.0
  Se  Se5  4  0.0000  0.2872  0.6812  1.0
  Se  Se6  4  0.0000  0.3240  0.3803  1.0
  Se  Se7  4  0.0000  0.3427  0.9876  1.0
  Se  Se8  4  0.0000  0.4881  0.7807  1.0
]