data_[K8Al2Tl10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Al  1.6100  1.2500  0.6750
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [I4]
_cell_length_a [10.5505]
_cell_length_b [10.5505]
_cell_length_c [7.0183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [79]
_chemical_formula_structural [K4AlTl5]
_chemical_formula_sum '[K8 Al2 Tl10]'
_cell_volume [781.2274]
_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
[
  K  K0  8  0.0674  0.3077  0.5479  1
  Al  Al1  2  0.0000  0.0000  0.7739  1
  Tl  Tl2  8  0.0750  0.2053  0.0396  1
  Tl  Tl3  2  0.0000  0.0000  0.3657  1
]