data_[Al2In6Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  In  1.7800  1.5500  0.9400
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [4.3542]
_cell_length_b [22.3228]
_cell_length_c [12.5784]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Al(InTe)3]
_chemical_formula_sum '[Al2 In6 Te6]'
_cell_volume [1222.5835]
_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  0.9637  0.7004  1
  In  In1  2  0.0000  0.0571  0.5573  1
  In  In2  2  0.0000  0.0712  0.0068  1
  In  In3  2  0.0000  0.1640  0.3349  1
  Te  Te4  2  0.0000  0.0110  0.3221  1
  Te  Te5  2  0.0000  0.8531  0.6300  1
  Te  Te6  2  0.0000  0.8606  0.0398  1
]