data_Fe2BiRu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.09
_cell_length_b   5.09
_cell_length_c   3.03
_cell_angle_alpha   100.87
_cell_angle_beta   100.87
_cell_angle_gamma   116.82
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2BiRu
_chemical_formula_sum   'Fe2 Bi1 Ru1'
_cell_volume   65.29
_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  Fe1  1  0.79  0.83  0.41  1.0
  Fe  Fe2  1  0.79  0.17  0.41  1.0
  Bi  Bi0  1  0.67  0.0  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_Fe2BiRu
_symmetry_space_group_name_H-M   P1
_cell_length_a   3.03
_cell_length_b   5.09
_cell_length_c   5.09
_cell_angle_alpha   116.82
_cell_angle_beta   100.87
_cell_angle_gamma   100.87
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe2BiRu
_chemical_formula_sum   'Fe2 Bi1 Ru1'
_cell_volume   65.29
_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  0.41  0.79  0.83  1.0
  Fe  Fe1  1  0.41  0.79  0.17  1.0
  Bi  Bi2  1  0.0  0.67  0.0  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

Fe Fe Bi Ru
Fe Fe Bi Ru 0 2 o + o 0 1 o + o 0 3 + + o 0 3 + + + 1 2 o o o 2 3 + o o 