data_BaFe2Ru
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83
_cell_length_b   4.83
_cell_length_c   2.93
_cell_angle_alpha   91.43
_cell_angle_beta   91.43
_cell_angle_gamma   99.25
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe2Ru
_chemical_formula_sum   'Ba1 Fe2 Ru1'
_cell_volume   67.35
_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
  Ba  Ba0  1  0.13  0.0  0.0  1.0
  Fe  Fe1  1  0.51  0.84  0.47  1.0
  Fe  Fe2  1  0.51  0.16  0.47  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

data_BaFe2Ru
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.93
_cell_length_b   4.83
_cell_length_c   4.83
_cell_angle_alpha   99.25
_cell_angle_beta   91.43
_cell_angle_gamma   91.43
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BaFe2Ru
_chemical_formula_sum   'Ba1 Fe2 Ru1'
_cell_volume   67.35
_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
  Ba  Ba0  1  -0.0  0.13  0.0  1.0
  Fe  Fe1  1  0.47  0.51  0.16  1.0
  Fe  Fe2  1  0.47  0.51  0.84  1.0
  Ru  Ru3  1  0.0  0.0  0.0  1.0

Ba Fe Fe Ru