data_FeSbRu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16
_cell_length_b   5.16
_cell_length_c   5.16
_cell_angle_alpha   145.0
_cell_angle_beta   129.71
_cell_angle_gamma   62.74
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSbRu2
_chemical_formula_sum   'Fe1 Sb1 Ru2'
_cell_volume   60.07
_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
  Sb  Sb3  1  0.0  0.0  0.41  1.0
  Ru  Ru1  1  0.55  0.0  0.37  1.0
  Ru  Ru2  1  0.0  0.19  0.04  1.0

data_FeSbRu2
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.11
_cell_length_b   4.39
_cell_length_c   5.16
_cell_angle_alpha   115.15
_cell_angle_beta   107.5
_cell_angle_gamma   90.0
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FeSbRu2
_chemical_formula_sum   'Fe1 Sb1 Ru2'
_cell_volume   60.07
_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
  Sb  Sb1  1  0.59  0.59  0.59  1.0
  Ru  Ru2  1  0.19  0.63  0.19  1.0
  Ru  Ru3  1  0.96  0.15  0.15  1.0

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