data_KTaRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.01
_cell_length_b   7.01
_cell_length_c   7.01
_cell_angle_alpha   154.09
_cell_angle_beta   147.69
_cell_angle_gamma   41.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTaRu
_chemical_formula_sum   'K1 Ta1 Ru1'
_cell_volume   80.21
_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  0.09  1.0
  Ta  Ta2  1  0.0  0.0  0.46  1.0
  Ru  Ru1  1  0.0  0.0  0.63  1.0

data_KTaRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.14
_cell_length_b   3.9
_cell_length_c   7.01
_cell_angle_alpha   106.15
_cell_angle_beta   102.96
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KTaRu
_chemical_formula_sum   'K1 Ta1 Ru1'
_cell_volume   80.21
_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  0.09  0.09  1.0
  Ta  Ta1  1  0.0  0.46  0.46  1.0
  Ru  Ru2  1  0.0  0.63  0.63  1.0

K Ta Ru
K Ta Ru 0 0 o + + 0 2 o o - 0 1 o o o 1 2 o o o 