data_[Ca8Sn8Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.5861]
_cell_length_b [4.8514]
_cell_length_c [11.3540]
_cell_angle_alpha [90.0000]
_cell_angle_beta [116.3083]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Sn2Hg]
_chemical_formula_sum '[Ca8 Sn8 Hg4]'
_cell_volume [572.0911]
_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  4  0.0097  0.0000  0.3256  1
  Ca  Ca1  4  0.1794  0.0000  0.1028  1
  Sn  Sn2  4  0.0365  0.5000  0.8908  1
  Sn  Sn3  4  0.1410  0.5000  0.5525  1
  Hg  Hg4  4  0.2218  0.5000  0.3223  1
]