data_KBaTc2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.2
_cell_length_b   3.93
_cell_length_c   9.83
_cell_angle_alpha   90.0
_cell_angle_beta   98.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaTc2
_chemical_formula_sum   'K1 Ba1 Tc2'
_cell_volume   122.31
_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  0.62  0.0  0.06  1.0
  Ba  Ba0  1  0.42  0.96  0.96  1.0
  Tc  Tc2  1  0.03  0.96  0.93  1.0
  Tc  Tc3  1  0.2  0.0  0.64  1.0

data_KBaTc2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.2
_cell_length_b   3.93
_cell_length_c   9.83
_cell_angle_alpha   90.0
_cell_angle_beta   98.35
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KBaTc2
_chemical_formula_sum   'K1 Ba1 Tc2'
_cell_volume   122.31
_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  0.62  0.0  0.06  1.0
  Ba  Ba1  1  0.42  0.96  0.96  1.0
  Tc  Tc2  1  0.03  0.96  0.93  1.0
  Tc  Tc3  1  0.2  0.0  0.64  1.0

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