data_KReRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.49
_cell_length_b   4.49
_cell_length_c   3.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KReRu2
_chemical_formula_sum   'K1 Re1 Ru2'
_cell_volume   62.55
_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
  Re  Re1  1  0.25  0.25  0.0  1.0
  Ru  Ru2  1  0.25  0.0  0.55  1.0
  Ru  Ru3  1  0.0  0.25  0.55  1.0

data_KReRu2
_symmetry_space_group_name_H-M   Cm
_cell_length_a   6.35
_cell_length_b   6.35
_cell_length_c   3.1
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KReRu2
_chemical_formula_sum   'K2 Re2 Ru4'
_cell_volume   125.1
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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  2  0.0  0.0  0.0  1.0
  Re  Re1  2  0.25  0.0  0.0  1.0
  Ru  Ru2  4  0.12  0.12  0.55  1.0

K Re Ru Ru
K Re Ru Ru 0 3 o o - 0 2 o o - 0 1 o o o 1 3 o o - 1 2 o o - 2 3 o o o 