data_[Ca16Ag4Hg2]
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 [19.1885]
_cell_length_b [5.1972]
_cell_length_c [7.6130]
_cell_angle_alpha [90.0000]
_cell_angle_beta [106.6096]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca8Ag2Hg]
_chemical_formula_sum '[Ca16 Ag4 Hg2]'
_cell_volume [727.5394]
_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  0.0322  0.0000  0.7857  1.0
  Ca  Ca1  4  0.0945  0.5000  0.4588  1.0
  Ca  Ca2  4  0.1696  0.5000  0.9661  1.0
  Ca  Ca3  4  0.2037  0.0000  0.3174  1.0
  Ag  Ag4  4  0.1844  0.0000  0.7058  1.0
  Hg  Hg5  2  0.0000  0.5000  0.0000  1.0
]