data_[Hf4Mo4Ru4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Mo  2.1600  1.4500  0.7750
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.6644]
_cell_length_b [4.5428]
_cell_length_c [5.2498]
_cell_angle_alpha [90.0000]
_cell_angle_beta [99.7480]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HfMoRu]
_chemical_formula_sum '[Hf4 Mo4 Ru4]'
_cell_volume [203.6509]
_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
[
  Hf  Hf0  4  0.1779  0.0000  0.6403  1
  Mo  Mo1  4  0.0163  0.5000  0.7498  1
  Ru  Ru2  4  0.1489  0.0000  0.1382  1
]