data_[Al2In6Te8]
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 [11.5850]
_cell_length_b [7.0868]
_cell_length_c [6.9501]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [AlIn3Te4]
_chemical_formula_sum '[Al2 In6 Te8]'
_cell_volume [570.6073]
_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  0.1831  0.9960  1.0
  In  In1  4  0.2495  0.7141  0.0287  1.0
  In  In2  2  0.0000  0.7665  0.5622  1.0
  Te  Te3  4  0.2095  0.2992  0.0994  1.0
  Te  Te4  2  0.0000  0.2287  0.6181  1.0
  Te  Te5  2  0.0000  0.8210  0.0828  1.0
]