data_[Al4Sn4Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Al  1.6100  1.2500  0.6750
  Sn  1.9600  1.4500  0.8300
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.8979]
_cell_length_b [4.3671]
_cell_length_c [6.6717]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.2463]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [AlSnRu]
_chemical_formula_sum '[Al4 Sn4 Ru4]'
_cell_volume [222.0125]
_cell_formula_units_Z [4]
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  0.0729  0.5000  0.3437  1
  Sn  Sn1  4  0.1370  0.0000  0.8605  1
  Ru  Ru2  4  0.2299  0.0000  0.3001  1
]