data_[Hf4B4Ru12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  B  2.0400  0.8500  0.4100
  Ru  2.2000  1.3000  0.6610
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.7572]
_cell_length_b [4.8190]
_cell_length_c [9.0817]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3453]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [HfBRu3]
_chemical_formula_sum '[Hf4 B4 Ru12]'
_cell_volume [283.6036]
_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  0.3656  0.2294  0.9625  1
  B  B1  4  0.1350  0.6829  0.4325  1
  Ru  Ru2  4  0.0158  0.5803  0.1659  1
  Ru  Ru3  4  0.1825  0.0916  0.1366  1
  Ru  Ru4  4  0.3770  0.6063  0.1706  1
]