data_[Fe3Ni3Hg6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Fe  1.8300  1.4000  0.8525
  Ni  1.9100  1.3500  0.7400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.0174]
_cell_length_b [3.0174]
_cell_length_c [27.2569]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [FeNiHg2]
_chemical_formula_sum '[Fe3 Ni3 Hg6]'
_cell_volume [214.9217]
_cell_formula_units_Z [3]
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  0.7631  1
  Ni  Ni1  3  0.0000  0.0000  0.4887  1
  Hg  Hg2  3  0.0000  0.0000  0.0121  1
  Hg  Hg3  3  0.0000  0.0000  0.2361  1
]