data_[Hg2Ru2Se4]
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 [C2/m]
_cell_length_a [6.8950]
_cell_length_b [3.0893]
_cell_length_c [8.5235]
_cell_angle_alpha [90.0000]
_cell_angle_beta [94.2668]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [HgRuSe2]
_chemical_formula_sum '[Hg2 Ru2 Se4]'
_cell_volume [181.0567]
_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
[
  Hg  Hg0  2  0.0000  0.0000  0.5000  1
  Ru  Ru1  2  0.0000  0.5000  0.0000  1
  Se  Se2  4  0.2155  0.0000  0.1683  1
]