data_K2BaTl
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.2
_cell_length_b   8.2
_cell_length_c   4.39
_cell_angle_alpha   104.23
_cell_angle_beta   104.23
_cell_angle_gamma   125.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaTl
_chemical_formula_sum   'K2 Ba1 Tl1'
_cell_volume   202.03
_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  K1  1  0.7  0.64  0.85  1.0
  K  K2  1  0.7  0.36  0.85  1.0
  Ba  Ba0  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  0.75  0.0  0.0  1.0

data_K2BaTl
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.39
_cell_length_b   6.33
_cell_length_c   8.2
_cell_angle_alpha   111.78
_cell_angle_beta   104.23
_cell_angle_gamma   93.23
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaTl
_chemical_formula_sum   'K2 Ba1 Tl1'
_cell_volume   202.03
_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  0.2  0.36  0.05  1.0
  K  K1  1  0.49  0.64  0.34  1.0
  Ba  Ba2  1  0.0  0.0  0.0  1.0
  Tl  Tl3  1  -0.0  0.0  0.75  1.0

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