data_Zr2PdRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.5
_cell_length_b   4.5
_cell_length_c   5.74
_cell_angle_alpha   101.5
_cell_angle_beta   101.5
_cell_angle_gamma   42.69
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2PdRu
_chemical_formula_sum   'Zr2 Pd1 Ru1'
_cell_volume   76.78
_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
  Zr  Zr2  1  0.18  0.0  0.27  1.0
  Zr  Zr3  1  0.96  0.0  0.34  1.0
  Pd  Pd0  1  0.57  0.0  0.8  1.0
  Ru  Ru1  1  0.0  0.0  0.0  1.0

data_Zr2PdRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.27
_cell_length_b   4.5
_cell_length_c   5.74
_cell_angle_alpha   101.5
_cell_angle_beta   90.0
_cell_angle_gamma   111.35
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2PdRu
_chemical_formula_sum   'Zr2 Pd1 Ru1'
_cell_volume   76.78
_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
  Zr  Zr0  1  0.0  0.04  0.66  1.0
  Zr  Zr1  1  0.0  0.82  0.73  1.0
  Ru  Ru2  1  0.0  0.0  0.0  1.0
  Pd  Pd3  1  0.0  0.43  0.2  1.0

Zr Zr Pd Ru