data_[Ca2Ag6Hg12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Ag  1.9300  1.6000  1.0867
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [7.8248]
_cell_length_b [7.4751]
_cell_length_c [9.3190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [118.0430]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [Ca(AgHg2)3]
_chemical_formula_sum '[Ca2 Ag6 Hg12]'
_cell_volume [481.0795]
_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  1.0
  Ag  Ag1  4  0.2431  0.6837  0.9522  1.0
  Ag  Ag2  2  0.5000  0.0000  0.0000  1.0
  Hg  Hg3  4  0.1160  0.5571  0.1812  1.0
  Hg  Hg4  4  0.2617  0.1952  0.3511  1.0
  Hg  Hg5  4  0.4644  0.6389  0.7781  1.0
]