data_ZrFe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.77
_cell_length_b   4.77
_cell_length_c   4.77
_cell_angle_alpha   131.96
_cell_angle_beta   131.96
_cell_angle_gamma   70.29
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFe2Ru
_chemical_formula_sum   'Zr1 Fe2 Ru1'
_cell_volume   58.75
_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  0.9  1.0
  Fe  Fe0  1  0.0  0.94  0.95  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Ru  Ru2  1  0.94  0.0  0.95  1.0

data_ZrFe2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.88
_cell_length_b   3.88
_cell_length_c   4.77
_cell_angle_alpha   114.02
_cell_angle_beta   114.02
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrFe2Ru
_chemical_formula_sum   'Zr1 Fe2 Ru1'
_cell_volume   58.75
_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  0.9  0.9  0.9  1.0
  Fe  Fe1  1  0.0  0.0  0.0  1.0
  Fe  Fe2  1  0.01  0.95  0.01  1.0
  Ru  Ru3  1  0.95  0.01  0.01  1.0

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