data_[Al1In1Te3]
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 [Pm]
_cell_length_a [3.2645]
_cell_length_b [9.1865]
_cell_length_c [19.8785]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [AlInTe3]
_chemical_formula_sum '[Al1 In1 Te3]'
_cell_volume [596.1420]
_cell_formula_units_Z [1]
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  1  0.7757  0.0000  0.4290  1
  In  In1  1  0.6759  0.5000  0.5393  1
  Te  Te2  2  0.2769  0.2317  0.4288  1
  Te  Te3  1  0.2369  0.5000  0.6742  1
]