data_[Li6Tl12Ru6Cl36]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Li  0.9800  1.4500  0.9000
  Tl  1.6200  1.9000  1.3325
  Ru  2.2000  1.3000  0.6610
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [7.0634]
_cell_length_b [7.0634]
_cell_length_c [35.5469]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [LiTl2RuCl6]
_chemical_formula_sum '[Li6 Tl12 Ru6 Cl36]'
_cell_volume [1535.8818]
_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
[
  Li  Li0  6  0.0000  0.0000  0.4178  1.0
  Tl  Tl1  6  0.0000  0.0000  0.1272  1.0
  Tl  Tl2  6  0.0000  0.0000  0.2996  1.0
  Ru  Ru3  3  -0.0000  -0.0000  0.5000  1.0
  Ru  Ru4  3  0.0000  0.0000  0.0000  1.0
  Cl  Cl5  18  0.0145  0.5072  0.7053  1.0
  Cl  Cl6  18  0.0157  0.5079  0.1272  1.0
]