data_KTl2In
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65
_cell_length_b   6.65
_cell_length_c   6.65
_cell_angle_alpha   143.1
_cell_angle_beta   128.79
_cell_angle_gamma   64.77
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTl2In
_chemical_formula_sum   'K1 Tl2 In1'
_cell_volume   135.92
_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  0.0  0.0  0.4  1.0
  Tl  Tl2  1  0.1  0.0  0.18  1.0
  Tl  Tl3  1  0.0  0.0  0.88  1.0
  In  In0  1  0.1  0.0  0.4  1.0

data_KTl2In
_symmetry_space_group_name_H-M   P1
_cell_length_a   4.21
_cell_length_b   5.75
_cell_length_c   6.65
_cell_angle_alpha   115.6
_cell_angle_beta   108.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTl2In
_chemical_formula_sum   'K1 Tl2 In1'
_cell_volume   135.92
_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  0.6  0.6  0.6  1.0
  Tl  Tl1  1  0.12  0.12  0.12  1.0
  Tl  Tl2  1  0.92  0.82  0.92  1.0
  In  In3  1  0.71  0.6  0.71  1.0

K Tl Tl In
K Tl Tl In 0 3 o o o 1 2 o o - 1 3 o o o 