data_CaPdRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.88
_cell_length_b   4.91
_cell_length_c   4.83
_cell_angle_alpha   90.0
_cell_angle_beta   97.83
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPdRu2
_chemical_formula_sum   'Ca1 Pd1 Ru2'
_cell_volume   67.7
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Pd  Pd1  1  0.11  0.0  0.39  1.0
  Ru  Ru2  1  0.8  0.45  0.27  1.0
  Ru  Ru3  1  0.43  0.45  0.52  1.0

data_CaPdRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.88
_cell_length_b   4.83
_cell_length_c   4.91
_cell_angle_alpha   90.0
_cell_angle_beta   90.0
_cell_angle_gamma   97.83
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaPdRu2
_chemical_formula_sum   'Ca1 Pd1 Ru2'
_cell_volume   67.7
_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
  Ca  Ca0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.2  0.73  0.55  1.0
  Ru  Ru2  1  0.57  0.48  0.55  1.0
  Pd  Pd3  1  0.89  0.61  0.0  1.0

Ca Pd Ru Ru