data_KTl2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.61
_cell_length_b   4.61
_cell_length_c   7.46
_cell_angle_alpha   101.12
_cell_angle_beta   101.12
_cell_angle_gamma   49.54
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTl2Ru
_chemical_formula_sum   'K1 Tl2 Ru1'
_cell_volume   117.76
_cell_formula_units_Z   1
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  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.83  0.0  0.85  1.0
  Tl  Tl3  1  0.95  0.0  0.44  1.0
  Ru  Ru1  1  0.39  0.0  0.64  1.0

data_KTl2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.86
_cell_length_b   4.61
_cell_length_c   7.46
_cell_angle_alpha   101.12
_cell_angle_beta   90.0
_cell_angle_gamma   114.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTl2Ru
_chemical_formula_sum   'K1 Tl2 Ru1'
_cell_volume   117.76
_cell_formula_units_Z   1
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  0.0  0.0  0.0  1.0
  Tl  Tl1  1  0.0  0.05  0.56  1.0
  Tl  Tl2  1  0.0  0.17  0.15  1.0
  Ru  Ru3  1  0.0  0.61  0.36  1.0

K Tl Tl Ru
K Tl Tl Ru 0 1 - o - 1 3 o o o 2 3 + o o 