data_[Ca9Hg3Pd24]
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
  Pd  2.2000  1.4000  0.8462
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.4460]
_cell_length_b [5.4460]
_cell_length_c [26.6145]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ca3HgPd8]
_chemical_formula_sum '[Ca9 Hg3 Pd24]'
_cell_volume [683.6132]
_cell_formula_units_Z [3]
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  3  0.0000  0.0000  0.0063  1.0
  Ca  Ca1  3  0.0000  0.0000  0.4947  1.0
  Ca  Ca2  3  0.0000  0.0000  0.6240  1.0
  Hg  Hg3  3  0.0000  0.0000  0.1266  1.0
  Pd  Pd4  9  0.1669  0.3338  0.3955  1.0
  Pd  Pd5  9  0.1670  0.3340  0.8958  1.0
  Pd  Pd6  3  0.0000  0.0000  0.3124  1.0
  Pd  Pd7  3  0.0000  0.0000  0.8122  1.0
]