data_[K9Tl9]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  K  0.8200  2.2000  1.5200
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [10.7140]
_cell_length_b [19.7676]
_cell_length_c [19.7676]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [KTl]
_chemical_formula_sum '[K9 Tl9]'
_cell_volume [3625.6722]
_cell_formula_units_Z [9]
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  1  0.0672  0.8330  0.4031  1
  K  K1  1  0.1407  0.2043  0.5675  1
  K  K2  1  0.2456  0.8361  0.6130  1
  K  K3  1  0.4235  0.1139  0.3646  1
  K  K4  1  0.4481  0.0507  0.7060  1
  K  K5  1  0.6201  0.7815  0.4399  1
  K  K6  1  0.7153  0.1953  0.6484  1
  K  K7  1  0.8911  0.9681  0.6518  1
  K  K8  1  0.9631  0.0127  0.3084  1
  Tl  Tl9  1  0.1670  0.0423  0.6086  1
  Tl  Tl10  1  0.2170  0.0001  0.4141  1
  Tl  Tl11  1  0.3591  0.9079  0.4919  1
  Tl  Tl12  1  0.4230  0.1020  0.5508  1
  Tl  Tl13  1  0.5049  0.9377  0.3677  1
  Tl  Tl14  1  0.6504  0.9863  0.5430  1
  Tl  Tl15  1  0.7059  0.0862  0.4405  1
  Tl  Tl16  1  0.7830  0.8940  0.3669  1
  Tl  Tl17  1  0.9345  0.0477  0.5138  1
]