data_[Al2Tl6Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Tl  1.6200  1.9000  1.3325
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Amm2]
_cell_length_a [21.2147]
_cell_length_b [4.0497]
_cell_length_c [15.0381]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [Al(TlSe)3]
_chemical_formula_sum '[Al2 Tl6 Se6]'
_cell_volume [1291.9748]
_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  0.5000  0.0000  0.4909  1
  Tl  Tl1  4  0.3535  0.0000  0.0265  1
  Tl  Tl2  2  0.5000  0.0000  0.7855  1
  Se  Se3  4  0.4078  0.0000  0.4003  1
  Se  Se4  2  0.5000  0.0000  0.0895  1
]