data_[Al2Te4S12]
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
  S  2.5800  1.0000  0.8800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.6336]
_cell_length_b [3.6221]
_cell_length_c [11.3622]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.7570]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Al(TeS3)2]
_chemical_formula_sum '[Al2 Te4 S12]'
_cell_volume [471.8560]
_cell_formula_units_Z [2]
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  2  0.0000  0.0000  0.5000  1
  Te  Te1  4  0.1651  0.5000  0.8185  1
  S  S2  4  0.0034  0.0000  0.2905  1
  S  S3  4  0.1474  0.5000  0.5895  1
  S  S4  4  0.1712  0.5000  0.0811  1
]