data_K2ZrTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.36
_cell_length_b   3.36
_cell_length_c   13.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2ZrTl
_chemical_formula_sum   'K2 Zr1 Tl1'
_cell_volume   135.41
_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  0.79  0.0  0.41  1.0
  K  K1  1  0.79  0.0  0.91  1.0
  Zr  Zr3  1  0.0  0.0  0.0  1.0
  Tl  Tl2  1  0.0  0.0  0.66  1.0

data_K2ZrTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.36
_cell_length_b   3.36
_cell_length_c   13.31
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   115.52
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2ZrTl
_chemical_formula_sum   'K2 Zr1 Tl1'
_cell_volume   135.41
_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  0.79  0.0  0.41  1.0
  K  K1  1  0.79  0.0  0.91  1.0
  Zr  Zr2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.0  0.0  0.66  1.0

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