data_KTc2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.7
_cell_length_b   3.77
_cell_length_c   8.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTc2Ru
_chemical_formula_sum   'K1 Tc2 Ru1'
_cell_volume   83.57
_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
  Tc  Tc2  1  0.35  0.88  0.38  1.0
  Tc  Tc3  1  0.35  0.88  0.83  1.0
  Ru  Ru1  1  0.0  0.0  0.1  1.0

data_KTc2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.7
_cell_length_b   3.77
_cell_length_c   8.21
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTc2Ru
_chemical_formula_sum   'K1 Tc2 Ru1'
_cell_volume   83.57
_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
  Tc  Tc1  1  0.35  0.88  0.38  1.0
  Tc  Tc2  1  0.35  0.88  0.83  1.0
  Ru  Ru3  1  0.0  0.0  0.1  1.0

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