data_[Al2Cu2Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Cu  1.9000  1.3500  0.8200
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [10.8924]
_cell_length_b [7.0452]
_cell_length_c [4.0049]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.2609]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [AlCuTe3]
_chemical_formula_sum '[Al2 Cu2 Te6]'
_cell_volume [290.1268]
_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  0.2374  0.0000  1.0
  Cu  Cu1  2  0.0000  0.8881  0.5000  1.0
  Te  Te2  4  0.1634  0.9487  0.1488  1.0
  Te  Te3  2  0.0000  0.4773  0.5000  1.0
]