data_NaCuRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.68
_cell_length_b   2.68
_cell_length_c   9.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCuRu2
_chemical_formula_sum   'Na1 Cu1 Ru2'
_cell_volume   61.68
_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
  Na  Na1  1  0.0  0.0  0.45  1.0
  Cu  Cu0  1  0.4  0.0  1.0  1.0
  Ru  Ru2  1  0.4  0.0  0.41  1.0
  Ru  Ru3  1  0.0  0.0  0.23  1.0

data_NaCuRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.68
_cell_length_b   2.68
_cell_length_c   9.64
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   117.02
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NaCuRu2
_chemical_formula_sum   'Na1 Cu1 Ru2'
_cell_volume   61.68
_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
  Na  Na0  1  0.0  0.0  0.45  1.0
  Cu  Cu1  1  0.4  0.0  1.0  1.0
  Ru  Ru2  1  0.0  0.0  0.23  1.0
  Ru  Ru3  1  0.4  0.0  0.41  1.0

Na Cu Ru Ru
Na Cu Ru Ru 0 2 o o o 0 3 o o o 1 1 + + o 1 1 o + o 1 1 + o o 1 3 o o + 1 3 + o + 2 3 + o o 2 3 o o o 