data_ZrFeRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.81
_cell_length_b   4.81
_cell_length_c   4.81
_cell_angle_alpha   133.09
_cell_angle_beta   131.25
_cell_angle_gamma   69.97
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFeRu2
_chemical_formula_sum   'Zr1 Fe1 Ru2'
_cell_volume   59.83
_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  0.0  0.0  0.94  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.0  0.98  1.0  1.0
  Ru  Ru2  1  0.91  0.0  0.94  1.0

data_ZrFeRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.83
_cell_length_b   3.97
_cell_length_c   4.81
_cell_angle_alpha   114.38
_cell_angle_beta   113.45
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFeRu2
_chemical_formula_sum   'Zr1 Fe1 Ru2'
_cell_volume   59.83
_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  0.06  0.06  0.06  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.0  0.99  0.99  1.0
  Ru  Ru3  1  0.97  0.06  0.97  1.0

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