data_[Na4Ca2Hg16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Ca  1.0000  1.8000  1.1400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.4344]
_cell_length_b [16.3472]
_cell_length_c [5.5427]
_cell_angle_alpha [90.0000]
_cell_angle_beta [128.5308]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na2CaHg8]
_chemical_formula_sum '[Na4 Ca2 Hg16]'
_cell_volume [597.8250]
_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
[
  Na  Na0  4  0.0000  0.3187  0.0000  1.0
  Ca  Ca1  2  0.0000  0.0000  0.5000  1.0
  Hg  Hg2  8  0.2315  0.1391  0.2596  1.0
  Hg  Hg3  4  0.0000  0.2006  0.5000  1.0
  Hg  Hg4  4  0.0753  0.5000  0.8271  1.0
]