data_[Hg3Ru6Se3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Ru  2.2000  1.3000  0.6610
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [2.8886]
_cell_length_b [2.8886]
_cell_length_c [31.0679]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [HgRu2Se]
_chemical_formula_sum '[Hg3 Ru6 Se3]'
_cell_volume [224.5033]
_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
[
  Hg  Hg0  3  0.0000  0.0000  0.2656  1
  Ru  Ru1  3  0.0000  0.0000  0.0134  1
  Ru  Ru2  3  0.0000  0.0000  0.7458  1
  Se  Se3  3  0.0000  0.0000  0.4753  1
]