data_ZrCd2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.3
_cell_length_b   3.54
_cell_length_c   6.68
_cell_angle_alpha   90.0
_cell_angle_beta   93.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCd2Ru
_chemical_formula_sum   'Zr1 Cd2 Ru1'
_cell_volume   78.05
_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  Zr3  1  0.35  0.0  0.73  1.0
  Cd  Cd0  1  0.03  0.77  0.02  1.0
  Cd  Cd1  1  0.58  0.0  0.73  1.0
  Ru  Ru2  1  0.08  0.77  0.52  1.0

data_ZrCd2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.3
_cell_length_b   3.54
_cell_length_c   6.68
_cell_angle_alpha   90.0
_cell_angle_beta   93.21
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrCd2Ru
_chemical_formula_sum   'Zr1 Cd2 Ru1'
_cell_volume   78.05
_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  0.35  0.0  0.73  1.0
  Cd  Cd1  1  0.03  0.77  0.02  1.0
  Cd  Cd2  1  0.58  0.0  0.73  1.0
  Ru  Ru3  1  0.08  0.77  0.52  1.0

Zr Cd Cd Ru
Zr Cd Cd Ru 0 2 o o o 0 1 + - + 0 1 o - + 0 3 o - o 1 2 - + - 1 2 o + - 