data_KTlTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.72
_cell_length_b   5.35
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   95.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTlTc2
_chemical_formula_sum   'K1 Tl1 Tc2'
_cell_volume   79.0
_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  0.0  1.0
  Tl  Tl3  1  0.11  0.0  0.72  1.0
  Tc  Tc1  1  0.8  0.68  0.57  1.0
  Tc  Tc2  1  0.42  0.68  0.87  1.0

data_KTlTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.72
_cell_length_b   5.35
_cell_length_c   5.46
_cell_angle_alpha   90.0
_cell_angle_beta   95.15
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTlTc2
_chemical_formula_sum   'K1 Tl1 Tc2'
_cell_volume   79.0
_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  0.0  1.0
  Tl  Tl1  1  0.11  0.0  0.72  1.0
  Tc  Tc2  1  0.42  0.68  0.87  1.0
  Tc  Tc3  1  0.8  0.68  0.57  1.0

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