data_KTl2Zn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.8
_cell_length_b   3.8
_cell_length_c   8.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   91.38
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTl2Zn
_chemical_formula_sum   'K1 Tl2 Zn1'
_cell_volume   124.85
_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  0.35  1.0
  Tl  Tl1  1  0.66  0.0  0.29  1.0
  Tl  Tl2  1  0.0  0.0  0.22  1.0
  Zn  Zn3  1  0.66  0.0  0.73  1.0

data_KTl2Zn
_symmetry_space_group_name_H-M   Pm
_cell_length_a   3.8
_cell_length_b   3.8
_cell_length_c   8.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   6
_chemical_formula_structural   KTl2Zn
_chemical_formula_sum   'K1 Tl2 Zn1'
_cell_volume   124.88
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '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  0.35  1.0
  Tl  Tl1  1  0.0  0.0  0.22  1.0
  Tl  Tl2  1  0.66  0.0  0.29  1.0
  Zn  Zn3  1  0.66  0.0  0.73  1.0

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