data_[Ca2Tb2Hg12]
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 [Amm2]
_cell_length_a [5.1311]
_cell_length_b [6.7311]
_cell_length_c [11.5497]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [38]
_chemical_formula_structural [CaTbHg6]
_chemical_formula_sum '[Ca2 Tb2 Hg12]'
_cell_volume [398.9069]
_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  0.5000  0.0000  0.5870  1.0
  Tb  Tb1  2  0.0000  0.0000  0.9130  1.0
  Hg  Hg2  4  0.0000  0.2426  0.1672  1.0
  Hg  Hg3  4  0.5000  0.2478  0.3347  1.0
  Hg  Hg4  2  0.0000  0.0000  0.4156  1.0
  Hg  Hg5  2  0.5000  0.0000  0.0809  1.0
]