data_[Hf12Fe2Hg2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Fe  1.8300  1.4000  0.8525
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [10.3790]
_cell_length_b [4.6352]
_cell_length_c [7.2623]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6320]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Hf6FeHg]
_chemical_formula_sum '[Hf12 Fe2 Hg2]'
_cell_volume [343.3820]
_cell_formula_units_Z [2]
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  0.0971  0.0000  0.7206  1
  Hf  Hf1  4  0.1515  0.5000  0.0129  1
  Hf  Hf2  4  0.2026  0.0000  0.3176  1
  Fe  Fe3  2  0.0000  0.0000  0.0000  1
  Hg  Hg4  2  0.0000  0.5000  0.5000  1
]