data_KIr2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.09
_cell_length_b   4.09
_cell_length_c   4.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KIr2Ru
_chemical_formula_sum   'K1 Ir2 Ru1'
_cell_volume   68.1
_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  0.0  1.0
  Ir  Ir0  1  0.05  0.0  0.03  1.0
  Ir  Ir1  1  0.0  0.05  0.03  1.0
  Ru  Ru3  1  0.05  0.05  0.0  1.0

data_KIr2Ru
_symmetry_space_group_name_H-M   Cm
_cell_length_a   5.79
_cell_length_b   5.79
_cell_length_c   4.07
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   KIr2Ru
_chemical_formula_sum   'K2 Ir4 Ru2'
_cell_volume   136.19
_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
  Ir  Ir1  4  0.02  0.02  0.03  1.0
  Ru  Ru2  2  0.05  0.0  0.0  1.0

K Ir Ir Ru
K Ir Ir Ru 0 3 o o o 0 2 o o o 0 1 o o o 1 2 o o o 1 3 o o o 2 3 o o o 