data_[Al8Tl8Te16]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Fdd2]
_cell_length_a [10.0404]
_cell_length_b [11.5172]
_cell_length_c [10.0301]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [43]
_chemical_formula_structural [AlTlTe2]
_chemical_formula_sum '[Al8 Tl8 Te16]'
_cell_volume [1159.8485]
_cell_formula_units_Z [8]
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  8  0.0000  0.0000  0.8020  1.0
  Tl  Tl1  8  0.0000  0.0000  0.3763  1.0
  Te  Te2  16  0.0298  0.2073  0.9145  1.0
]