data_[Hf4Ru4F12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Ru  2.2000  1.3000  0.6610
  F  3.9800  0.5000  0.7050
]
_symmetry_space_group_name_H-M [Cmcm]
_cell_length_a [3.5969]
_cell_length_b [13.7653]
_cell_length_c [4.5117]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [HfRuF3]
_chemical_formula_sum '[Hf4 Ru4 F12]'
_cell_volume [223.3836]
_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  0.0000  0.1572  0.7500  1
  Ru  Ru1  4  0.0000  0.4905  0.7500  1
  F  F2  8  0.0000  0.2991  0.0057  1
  F  F3  4  0.0000  0.1233  0.2500  1
]