data_[Fe6Hg6W6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Hg  2.0000  1.5000  1.2450
  W  2.3600  1.3500  0.7667
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [4.0060]
_cell_length_b [4.0060]
_cell_length_c [23.4577]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [FeHgW]
_chemical_formula_sum '[Fe6 Hg6 W6]'
_cell_volume [326.0158]
_cell_formula_units_Z [6]
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
[
  Fe  Fe0  3  0.0000  0.0000  0.3314  1
  Fe  Fe1  3  0.0000  0.0000  0.9296  1
  Hg  Hg2  3  0.0000  0.0000  0.1921  1
  Hg  Hg3  3  0.0000  0.0000  0.4467  1
  W  W4  3  0.0000  0.0000  0.0308  1
  W  W5  3  0.0000  0.0000  0.6133  1
]