data_[Zr6Hg2Pd8]
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
]
_symmetry_space_group_name_H-M [Pmma]
_cell_length_a [9.8758]
_cell_length_b [6.0865]
_cell_length_c [4.9456]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [51]
_chemical_formula_structural [Zr3HgPd4]
_chemical_formula_sum '[Zr6 Hg2 Pd8]'
_cell_volume [297.2732]
_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  2  0.0000  0.0000  0.0000  1
  Zr  Zr1  2  0.2500  0.0000  0.5133  1
  Zr  Zr2  2  0.2500  0.5000  0.5204  1
  Hg  Hg3  2  0.0000  0.5000  0.0000  1
  Pd  Pd4  4  0.0000  0.2389  0.5000  1
  Pd  Pd5  4  0.2500  0.2388  0.0194  1
]