data_[Ba4Cu4Hg2Pd10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Cu  1.9000  1.3500  0.8200
  Hg  2.0000  1.5000  1.2450
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P4/mbm]
_cell_length_a [10.0717]
_cell_length_b [10.0717]
_cell_length_c [3.9853]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [127]
_chemical_formula_structural [Ba2Cu2HgPd5]
_chemical_formula_sum '[Ba4 Cu4 Hg2 Pd10]'
_cell_volume [404.2705]
_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
[
  Ba  Ba0  4  0.1817  0.6817  0.0000  1.0
  Cu  Cu1  4  0.1154  0.3846  0.0000  1.0
  Hg  Hg2  2  0.0000  0.0000  0.0000  1.0
  Pd  Pd3  8  0.0607  0.2141  0.5000  1.0
  Pd  Pd4  2  0.0000  0.5000  0.5000  1.0
]