data_Zr2FeRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.51
_cell_length_b   5.51
_cell_length_c   5.51
_cell_angle_alpha   139.96
_cell_angle_beta   139.96
_cell_angle_gamma   57.92
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2FeRu
_chemical_formula_sum   'Zr2 Fe1 Ru1'
_cell_volume   68.71
_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  0.0  0.0  0.82  1.0
  Zr  Zr3  1  0.0  0.89  0.41  1.0
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Ru  Ru1  1  0.89  0.0  0.41  1.0

data_Zr2FeRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.77
_cell_length_b   3.77
_cell_length_c   5.51
_cell_angle_alpha   110.02
_cell_angle_beta   110.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr2FeRu
_chemical_formula_sum   'Zr2 Fe1 Ru1'
_cell_volume   68.71
_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  0.52  0.41  0.52  1.0
  Zr  Zr1  1  0.82  0.82  0.82  1.0
  Fe  Fe2  1  0.0  0.0  0.0  1.0
  Ru  Ru3  1  0.41  0.52  0.52  1.0

Zr Zr Fe Ru