data_[Ca2Ac4Hg20]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ac  1.1000  1.9500  1.2600
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Pbam]
_cell_length_a [11.1536]
_cell_length_b [13.4630]
_cell_length_c [5.8253]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [55]
_chemical_formula_structural [Ca(AcHg5)2]
_chemical_formula_sum '[Ca2 Ac4 Hg20]'
_cell_volume [874.7322]
_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  0.0000  0.0000  1
  Ac  Ac1  4  0.1243  0.6709  0.5000  1
  Hg  Hg2  8  0.0992  0.1916  0.2541  1
  Hg  Hg3  4  0.0312  0.3881  0.0000  1
  Hg  Hg4  4  0.1850  0.8176  0.0000  1
  Hg  Hg5  4  0.2264  0.5365  0.0000  1
]