data_[Al12Te18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [R3]
_cell_length_a [7.3236]
_cell_length_b [7.3236]
_cell_length_c [21.6002]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [146]
_chemical_formula_structural [Al2Te3]
_chemical_formula_sum '[Al12 Te18]'
_cell_volume [1003.3231]
_cell_formula_units_Z [6]
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  9  0.0014  0.3256  0.8217  1.0
  Al  Al1  3  0.0000  0.0000  0.3705  1.0
  Te  Te2  9  0.0104  0.3180  0.7043  1.0
  Te  Te3  3  0.0000  0.0000  0.2124  1.0
  Te  Te4  3  0.0000  0.0000  0.5396  1.0
  Te  Te5  3  0.0000  0.0000  0.8828  1.0
]