data_[K12Tl6In36Sn6]
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
  In  1.7800  1.5500  0.9400
  Sn  1.9600  1.4500  0.8300
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [6.6983]
_cell_length_b [6.6983]
_cell_length_c [49.4855]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [K2TlIn6Sn]
_chemical_formula_sum '[K12 Tl6 In36 Sn6]'
_cell_volume [1922.8313]
_cell_formula_units_Z [6]
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  0.0000  0.0000  0.1476  1
  K  K1  6  0.0000  0.0000  0.2923  1
  Tl  Tl2  3  -0.0000  -0.0000  0.5000  1
  Tl  Tl3  3  0.0000  0.0000  0.0000  1
  In  In4  18  0.0180  0.5090  0.8826  1
  In  In5  18  0.0236  0.5118  0.7388  1
  Sn  Sn6  6  0.0000  0.0000  0.3617  1
]