data_[Zr4Hg4Pd2Se12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zr  1.3300  1.5500  0.8600
  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 [C2/m]
_cell_length_a [6.4008]
_cell_length_b [11.1451]
_cell_length_c [9.6111]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.3245]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zr2Hg2PdSe6]
_chemical_formula_sum '[Zr4 Hg4 Pd2 Se12]'
_cell_volume [650.8655]
_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
[
  Zr  Zr0  4  0.0000  0.1664  0.5000  1.0
  Hg  Hg1  4  0.0000  0.2244  0.0000  1.0
  Pd  Pd2  2  0.0000  0.5000  0.5000  1.0
  Se  Se3  8  0.0771  0.6598  0.3246  1.0
  Se  Se4  4  0.0987  0.0000  0.3257  1.0
]