data_K2TlPd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39
_cell_length_b   6.39
_cell_length_c   6.39
_cell_angle_alpha   139.06
_cell_angle_beta   132.29
_cell_angle_gamma   64.64
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TlPd
_chemical_formula_sum   'K2 Tl1 Pd1'
_cell_volume   124.76
_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  0.58  0.01  1.0
  K  K1  1  0.23  0.0  0.39  1.0
  Tl  Tl3  1  0.0  0.0  0.4  1.0
  Pd  Pd2  1  0.0  0.0  0.0  1.0

data_K2TlPd
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.47
_cell_length_b   5.17
_cell_length_c   6.39
_cell_angle_alpha   113.85
_cell_angle_beta   110.47
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2TlPd
_chemical_formula_sum   'K2 Tl1 Pd1'
_cell_volume   124.76
_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  0.39  0.15  1.0
  K  K1  1  0.42  0.43  0.43  1.0
  Tl  Tl2  1  0.0  0.4  0.4  1.0
  Pd  Pd3  1  0.0  0.0  0.0  1.0

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