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 [C2/m]
_cell_length_a [10.0974]
_cell_length_b [5.7987]
_cell_length_c [5.1133]
_cell_angle_alpha [90.0000]
_cell_angle_beta [110.8173]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HfBRu3]
_chemical_formula_sum '[Hf4 B4 Ru12]'
_cell_volume [279.8514]
_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  0.1308  0.5000  0.2979  1
  B  B1  4  0.2446  0.0000  0.0377  1
  Ru  Ru2  8  0.1213  0.2408  0.7456  1
  Ru  Ru3  4  0.1149  0.0000  0.2650  1
]