data_[Ca6Ag8Hg8]
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 [Immm]
_cell_length_a [4.2879]
_cell_length_b [8.0961]
_cell_length_c [15.7930]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ca3(AgHg)4]
_chemical_formula_sum '[Ca6 Ag8 Hg8]'
_cell_volume [548.2541]
_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  0.0000  0.0000  0.1284  1
  Ca  Ca1  2  0.0000  0.5000  0.0000  1
  Ag  Ag2  4  0.0000  0.3258  0.5000  1
  Ag  Ag3  4  0.0000  0.5000  0.2245  1
  Hg  Hg4  8  0.0000  0.2016  0.3359  1
]