data_[Ca2Tb4Hg16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tb  1.1000  1.7500  0.9815
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [16.0355]
_cell_length_b [4.9291]
_cell_length_c [7.3347]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.9795]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca(TbHg4)2]
_chemical_formula_sum '[Ca2 Tb4 Hg16]'
_cell_volume [551.4310]
_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  2  0.0000  0.5000  0.0000  1.0
  Tb  Tb1  4  0.2195  0.0000  0.6623  1.0
  Hg  Hg2  4  0.0343  0.0000  0.7310  1.0
  Hg  Hg3  4  0.0978  0.5000  0.4618  1.0
  Hg  Hg4  4  0.1468  0.0000  0.1973  1.0
  Hg  Hg5  4  0.1764  0.5000  0.9059  1.0
]