data_[Y1Hg1Pd6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Y  1.2200  1.8000  1.0400
  Hg  2.0000  1.5000  1.2450
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [P4/mmm]
_cell_length_a [5.7492]
_cell_length_b [5.7492]
_cell_length_c [4.1562]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [123]
_chemical_formula_structural [YHgPd6]
_chemical_formula_sum '[Y1 Hg1 Pd6]'
_cell_volume [137.3737]
_cell_formula_units_Z [1]
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
[
  Y  Y0  1  0.0000  0.0000  0.5000  1
  Hg  Hg1  1  0.5000  0.5000  0.5000  1
  Pd  Pd2  4  0.2530  0.2530  0.0000  1
  Pd  Pd3  2  0.0000  0.5000  0.5000  1
]