data_[Al1Tl3Se3]
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 [Pmm2]
_cell_length_a [6.4853]
_cell_length_b [8.2922]
_cell_length_c [17.7507]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [25]
_chemical_formula_structural [Al(TlSe)3]
_chemical_formula_sum '[Al1 Tl3 Se3]'
_cell_volume [954.5889]
_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  0.0000  0.0000  0.5550  1
  Tl  Tl1  2  0.5000  0.2251  0.5053  1
  Tl  Tl2  1  0.0000  0.5000  0.4038  1
  Se  Se3  2  0.0000  0.2673  0.5588  1
  Se  Se4  1  0.5000  0.5000  0.4130  1
]