data_[Ca9Cd24Hg3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Cd  1.6900  1.5500  1.0900
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [5.9140]
_cell_length_b [5.9140]
_cell_length_c [30.6097]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [Ca3Cd8Hg]
_chemical_formula_sum '[Ca9 Cd24 Hg3]'
_cell_volume [927.1557]
_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  0.0064  1.0
  Ca  Ca1  3  0.0000  0.0000  0.4950  1.0
  Ca  Ca2  3  0.0000  0.0000  0.6237  1.0
  Cd  Cd3  9  0.0015  0.5008  0.5632  1.0
  Cd  Cd4  9  0.1672  0.3344  0.3944  1.0
  Cd  Cd5  3  0.0000  0.0000  0.3123  1.0
  Cd  Cd6  3  0.0000  0.0000  0.8121  1.0
  Hg  Hg7  3  0.0000  0.0000  0.1277  1.0
]