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 [P31m]
_cell_length_a [13.9729]
_cell_length_b [13.9729]
_cell_length_c [19.5944]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [157]
_chemical_formula_structural [KTl]
_chemical_formula_sum '[K9 Tl9]'
_cell_volume [3313.1076]
_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  6  0.1631  0.4971  0.4548  1
  K  K1  3  0.0000  0.8006  0.3788  1
  Tl  Tl2  6  0.1235  0.8656  0.5491  1
  Tl  Tl3  3  0.0000  0.3595  0.6133  1
]