data_[Ca4Hg2H2Pd12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Hg  2.0000  1.5000  1.2450
  H  2.2000  0.2500  0.0000
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [9.8777]
_cell_length_b [5.6648]
_cell_length_c [7.3470]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.6913]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2HgHPd6]
_chemical_formula_sum '[Ca4 Hg2 H2 Pd12]'
_cell_volume [367.2919]
_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
[
  Ca  Ca0  4  0.2240  0.0000  0.6797  1.0
  Hg  Hg1  2  0.0000  0.5000  0.5000  1.0
  Pd  Pd2  8  0.0225  0.2504  0.8272  1.0
  Pd  Pd3  4  0.2266  0.0000  0.1628  1.0
  H  H4  2  0.0000  0.0000  0.0000  1.0
]