data_[Cs3K3Tl51]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cs  0.7900  2.6000  1.8100
  K  0.8200  2.2000  1.5200
  Tl  1.6200  1.9000  1.3325
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [11.3929]
_cell_length_b [11.3929]
_cell_length_c [17.1633]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [CsKTl17]
_chemical_formula_sum '[Cs3 K3 Tl51]'
_cell_volume [1929.3149]
_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
[
  Cs  Cs0  3  0.0000  0.0000  0.6598  1
  K  K1  3  0.0000  0.0000  0.3319  1
  Tl  Tl2  18  0.0028  0.2944  0.0009  1
  Tl  Tl3  9  0.0177  0.5089  0.8572  1
  Tl  Tl4  9  0.0189  0.5095  0.4976  1
  Tl  Tl5  9  0.0281  0.5140  0.1450  1
  Tl  Tl6  3  0.0000  0.0000  0.0986  1
  Tl  Tl7  3  0.0000  0.0000  0.9051  1
]