data_[Hf6Hg2H2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hf  1.3000  1.5500  0.8500
  Hg  2.0000  1.5000  1.2450
  H  2.2000  0.2500  0.0000
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [4.8534]
_cell_length_b [5.8051]
_cell_length_c [7.6769]
_cell_angle_alpha [69.1973]
_cell_angle_beta [89.8586]
_cell_angle_gamma [65.9414]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [Hf3HgH]
_chemical_formula_sum '[Hf6 Hg2 H2]'
_cell_volume [182.0407]
_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  1  0.1550  0.5195  0.5370  1.0
  Hf  Hf1  1  0.1618  0.4802  0.9959  1.0
  Hf  Hf2  1  0.4040  0.0399  0.4033  1.0
  Hf  Hf3  1  0.7048  0.4825  0.2834  1.0
  Hf  Hf4  1  0.8982  0.0499  0.6741  1.0
  Hf  Hf5  1  0.9303  0.9898  0.1408  1.0
  Hg  Hg6  1  0.4414  0.9647  0.9161  1.0
  Hg  Hg7  1  0.6351  0.5522  0.7591  1.0
  H  H8  1  0.3069  0.7562  0.3382  1.0
  H  H9  1  0.5500  0.2584  0.1868  1.0
]