data_[Hg2Pd2Se6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Hg  2.0000  1.5000  1.2450
  Pd  2.2000  1.4000  0.8462
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [Cm]
_cell_length_a [8.5269]
_cell_length_b [7.9811]
_cell_length_c [16.1834]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [HgPdSe3]
_chemical_formula_sum '[Hg2 Pd2 Se6]'
_cell_volume [1101.3544]
_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  0.4210  0.0000  0.5006  1
  Pd  Pd1  2  0.1127  0.0000  0.4833  1
  Se  Se2  4  0.1696  0.2855  0.5298  1
  Se  Se3  2  0.3293  0.5000  0.4566  1
]