data_KMoRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79
_cell_length_b   2.79
_cell_length_c   9.95
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   114.21
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KMoRu2
_chemical_formula_sum   'K1 Mo1 Ru2'
_cell_volume   70.82
_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  0.0  1.0
  Mo  Mo1  1  0.0  0.0  0.97  1.0
  Ru  Ru2  1  0.52  0.0  0.07  1.0
  Ru  Ru3  1  0.52  0.0  0.88  1.0

data_KMoRu2
_symmetry_space_group_name_H-M   P2
_cell_length_a   2.79
_cell_length_b   9.95
_cell_length_c   2.79
_cell_angle_alpha   90.0
_cell_angle_beta   114.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   3
_chemical_formula_structural   KMoRu2
_chemical_formula_sum   'K1 Mo1 Ru2'
_cell_volume   70.82
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  '-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
  Mo  Mo1  1  0.0  0.03  0.0  1.0
  Ru  Ru2  1  0.5  0.12  0.0  1.0
  Ru  Ru3  1  0.5  0.93  0.0  1.0

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