data_K2BaTc
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.08
_cell_length_b   10.08
_cell_length_c   5.31
_cell_angle_alpha   104.08
_cell_angle_beta   104.08
_cell_angle_gamma   20.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaTc
_chemical_formula_sum   'K2 Ba1 Tc1'
_cell_volume   186.89
_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  0.9  0.0  0.78  1.0
  K  K2  1  0.61  0.0  0.37  1.0
  Ba  Ba0  1  0.26  0.0  0.57  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0

data_K2BaTc
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.66
_cell_length_b   5.31
_cell_length_c   10.08
_cell_angle_alpha   104.08
_cell_angle_beta   100.46
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2BaTc
_chemical_formula_sum   'K2 Ba1 Tc1'
_cell_volume   186.89
_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  0.37  0.61  1.0
  K  K1  1  0.0  0.78  0.9  1.0
  Ba  Ba2  1  0.0  0.57  0.26  1.0
  Tc  Tc3  1  0.0  0.0  0.0  1.0

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