data_[Ca2Al2Tl2Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Al  1.6100  1.2500  0.6750
  Tl  1.6200  1.9000  1.3325
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [P2_1/m]
_cell_length_a [9.6328]
_cell_length_b [4.3954]
_cell_length_c [10.6662]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.8947]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [11]
_chemical_formula_structural [CaAlTlTe3]
_chemical_formula_sum '[Ca2 Al2 Tl2 Te6]'
_cell_volume [434.3415]
_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
[
  Ca  Ca0  2  0.3290  0.2500  0.8877  1
  Al  Al1  2  0.0802  0.7500  0.6286  1
  Tl  Tl2  2  0.2497  0.7500  0.2362  1
  Te  Te3  2  0.0812  0.7500  0.8675  1
  Te  Te4  2  0.1931  0.2500  0.5343  1
  Te  Te5  2  0.4770  0.2500  0.1870  1
]