data_KTl2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.11
_cell_length_b   5.11
_cell_length_c   6.89
_cell_angle_alpha   112.86
_cell_angle_beta   112.86
_cell_angle_gamma   51.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTl2Pd
_chemical_formula_sum   'K1 Tl2 Pd1'
_cell_volume   126.72
_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  0.84  0.0  0.98  1.0
  Tl  Tl2  1  0.08  0.0  0.67  1.0
  Tl  Tl3  1  0.05  0.0  0.27  1.0
  Pd  Pd1  1  0.4  0.0  0.4  1.0

data_KTl2Pd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.43
_cell_length_b   5.11
_cell_length_c   6.8
_cell_angle_alpha   69.01
_cell_angle_beta   70.99
_cell_angle_gamma   64.32
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTl2Pd
_chemical_formula_sum   'K1 Tl2 Pd1'
_cell_volume   126.72
_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  0.86  0.98  1.0
  Tl  Tl1  1  0.0  0.4  0.67  1.0
  Tl  Tl2  1  0.0  0.78  0.27  1.0
  Pd  Pd3  1  0.0  1.0  0.4  1.0

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