data_[Al4Tl4Te8]
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 [Pna2_1]
_cell_length_a [8.2701]
_cell_length_b [9.6194]
_cell_length_c [7.2068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [33]
_chemical_formula_structural [AlTlTe2]
_chemical_formula_sum '[Al4 Tl4 Te8]'
_cell_volume [573.3223]
_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  0.0063  0.8765  0.9253  1.0
  Tl  Tl1  4  0.1056  0.4709  0.1826  1.0
  Te  Te2  4  0.0267  0.8670  0.5592  1.0
  Te  Te3  4  0.2174  0.2864  0.5827  1.0
]