data_[Sc2Hg4Pd16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Sc  1.3600  1.6000  0.8850
  Hg  2.0000  1.5000  1.2450
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.5171]
_cell_length_b [4.1224]
_cell_length_c [6.3746]
_cell_angle_alpha [90.0000]
_cell_angle_beta [105.3955]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Sc(HgPd4)2]
_chemical_formula_sum '[Sc2 Hg4 Pd16]'
_cell_volume [367.8001]
_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
[
  Sc  Sc0  2  0.0000  0.5000  0.0000  1.0
  Hg  Hg1  4  0.2242  0.0000  0.6476  1.0
  Pd  Pd2  4  0.0412  0.0000  0.7252  1.0
  Pd  Pd3  4  0.0886  0.5000  0.4508  1.0
  Pd  Pd4  4  0.1336  0.0000  0.1749  1.0
  Pd  Pd5  4  0.1776  0.5000  0.9101  1.0
]