data_[Al3Tl3Se3]
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 [Pm]
_cell_length_a [3.7029]
_cell_length_b [8.5438]
_cell_length_c [19.9692]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [6]
_chemical_formula_structural [AlTlSe]
_chemical_formula_sum '[Al3 Tl3 Se3]'
_cell_volume [631.7598]
_cell_formula_units_Z [3]
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  0.2712  0.3367  0.4963  1
  Al  Al1  1  0.9983  0.5000  0.5982  1
  Tl  Tl2  2  0.9815  0.2068  0.3678  1
  Tl  Tl3  1  0.9682  0.0000  0.5382  1
  Se  Se4  2  0.5192  0.2965  0.6167  1
  Se  Se5  1  0.5525  0.5000  0.4021  1
]