data_Fe3Ru4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.56
_cell_length_b   12.56
_cell_length_c   12.56
_cell_angle_alpha   167.61
_cell_angle_beta   167.61
_cell_angle_gamma   17.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3Ru4
_chemical_formula_sum   'Fe3 Ru4'
_cell_volume   91.26
_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
  Fe  Fe0  1  0.0  0.0  0.0  1.0
  Fe  Fe1  1  0.0  0.0  0.97  1.0
  Fe  Fe2  1  0.0  0.0  0.85  1.0
  Ru  Ru3  1  0.0  0.0  0.7  1.0
  Ru  Ru4  1  0.0  0.0  0.61  1.0
  Ru  Ru5  1  0.0  0.0  0.22  1.0
  Ru  Ru6  1  0.0  0.0  0.13  1.0

data_Fe3Ru4
_symmetry_space_group_name_H-M   Cm
_cell_length_a   3.83
_cell_length_b   3.83
_cell_length_c   12.56
_cell_angle_alpha   90.0
_cell_angle_beta   98.78
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   8
_chemical_formula_structural   Fe3Ru4
_chemical_formula_sum   'Fe6 Ru8'
_cell_volume   182.52
_cell_formula_units_Z   2
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
  2  'x, -y, z'
  3  'x+1/2, y+1/2, z'
  4  'x+1/2, -y+1/2, 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
  Fe  Fe0  2  0.0  0.0  0.0  1.0
  Fe  Fe1  2  0.0  0.0  0.03  1.0
  Fe  Fe2  2  0.0  0.0  0.15  1.0
  Ru  Ru3  2  0.0  0.0  0.3  1.0
  Ru  Ru4  2  0.0  0.0  0.39  1.0
  Ru  Ru5  2  0.0  0.0  0.78  1.0
  Ru  Ru6  2  0.0  0.0  0.87  1.0

Fe Fe Fe Ru Ru Ru Ru
Fe Fe Fe Ru Ru Ru Ru 0 1 o o - 1 2 o o o 3 4 o o o 5 6 o o o 