data_KTcIr2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.69
_cell_length_b   3.93
_cell_length_c   7.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTcIr2
_chemical_formula_sum   'K1 Tc1 Ir2'
_cell_volume   82.82
_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  K2  1  0.0  0.0  0.83  1.0
  Tc  Tc3  1  0.35  0.96  0.64  1.0
  Ir  Ir0  1  0.0  0.0  0.77  1.0
  Ir  Ir1  1  0.35  0.96  0.33  1.0

data_KTcIr2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.69
_cell_length_b   3.93
_cell_length_c   7.83
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTcIr2
_chemical_formula_sum   'K1 Tc1 Ir2'
_cell_volume   82.82
_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  0.83  1.0
  Tc  Tc1  1  0.35  0.96  0.64  1.0
  Ir  Ir2  1  0.0  0.0  0.77  1.0
  Ir  Ir3  1  0.35  0.96  0.33  1.0

K Tc Ir Ir
K Tc Ir Ir 0 2 o o o 1 2 o + o 1 3 o o o 3 3 + o o 