data_[Hg2Pd28Se2]
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 [Amm2]
_cell_length_a [9.1819]
_cell_length_b [5.8114]
_cell_length_c [9.5869]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [HgPd14Se]
_chemical_formula_sum '[Hg2 Pd28 Se2]'
_cell_volume [511.5579]
_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  0.5000  0.0000  0.0503  1
  Pd  Pd1  8  0.2504  0.2440  0.6209  1
  Pd  Pd2  4  0.0000  0.2483  0.4430  1
  Pd  Pd3  4  0.2442  0.0000  0.3678  1
  Pd  Pd4  4  0.2463  0.0000  0.8730  1
  Pd  Pd5  4  0.5000  0.2415  0.3081  1
  Pd  Pd6  2  0.0000  0.0000  0.1903  1
  Pd  Pd7  2  0.0000  0.0000  0.6950  1
  Se  Se8  2  0.5000  0.0000  0.5969  1
]