data_[Ca12Ag8Hg12]
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 [Cmcm]
_cell_length_a [4.7055]
_cell_length_b [11.3444]
_cell_length_c [15.9068]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [63]
_chemical_formula_structural [Ca3Ag2Hg3]
_chemical_formula_sum '[Ca12 Ag8 Hg12]'
_cell_volume [849.1183]
_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
[
  Ca  Ca0  8  0.0000  0.0782  0.6062  1.0
  Ca  Ca1  4  0.0000  0.3480  0.7500  1.0
  Ag  Ag2  8  0.0000  0.2180  0.1080  1.0
  Hg  Hg3  8  0.0000  0.3826  0.5427  1.0
  Hg  Hg4  4  0.0000  0.3738  0.2500  1.0
]