data_[Ca6Ag4Hg8]
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 [C2/m]
_cell_length_a [9.7124]
_cell_length_b [5.4960]
_cell_length_c [9.5568]
_cell_angle_alpha [90.0000]
_cell_angle_beta [119.7076]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3(AgHg2)2]
_chemical_formula_sum '[Ca6 Ag4 Hg8]'
_cell_volume [443.0906]
_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  4  0.1707  0.5000  0.3334  1.0
  Ca  Ca1  2  0.0000  0.0000  0.0000  1.0
  Ag  Ag2  4  0.1551  0.5000  0.6601  1.0
  Hg  Hg3  4  0.0055  0.0000  0.3364  1.0
  Hg  Hg4  4  0.1671  0.5000  0.9916  1.0
]