data_[Al4Tl4O8]
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
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [Pnma]
_cell_length_a [5.5721]
_cell_length_b [5.7673]
_cell_length_c [7.8709]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [AlTlO2]
_chemical_formula_sum '[Al4 Tl4 O8]'
_cell_volume [252.9365]
_cell_formula_units_Z [4]
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  4  0.0517  0.2500  0.8739  1
  Tl  Tl1  4  0.0845  0.2500  0.3802  1
  O  O2  4  0.0000  0.0000  0.0000  1
  O  O3  4  0.1449  0.7500  0.3042  1
]