data_[Ba16Ca4Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Ca  1.0000  1.8000  1.1400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/c]
_cell_length_a [11.0499]
_cell_length_b [15.9696]
_cell_length_c [7.5561]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5581]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Ba4CaHg]
_chemical_formula_sum '[Ba16 Ca4 Hg4]'
_cell_volume [1264.0259]
_cell_formula_units_Z [4]
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
[
  Ba  Ba0  8  0.1079  0.1697  0.0506  1
  Ba  Ba1  8  0.2237  0.4068  0.3746  1
  Ca  Ca2  4  0.0000  0.3887  0.7500  1
  Hg  Hg3  4  0.0000  0.0006  0.2500  1
]