data_[Al6Fe5Ru1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Fe  1.8300  1.4000  0.8525
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P2/m]
_cell_length_a [4.0760]
_cell_length_b [5.9280]
_cell_length_c [6.3888]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.0845]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [Al6Fe5Ru]
_chemical_formula_sum '[Al6 Fe5 Ru1]'
_cell_volume [148.3268]
_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
[
  Al  Al0  4  0.1354  0.2579  0.3245  1
  Al  Al1  2  0.5000  0.2598  0.0000  1
  Fe  Fe2  2  0.3547  0.5000  0.6518  1
  Fe  Fe3  2  0.3574  0.0000  0.6452  1
  Fe  Fe4  1  0.0000  0.5000  0.0000  1
  Ru  Ru5  1  0.0000  0.0000  0.0000  1
]