data_[Ca4Sn4Hg16]
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 [15.3629]
_cell_length_b [8.3865]
_cell_length_c [5.3946]
_cell_angle_alpha [90.0000]
_cell_angle_beta [103.6439]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaSnHg4]
_chemical_formula_sum '[Ca4 Sn4 Hg16]'
_cell_volume [675.4357]
_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  0.2032  0.0000  0.1231  1.0
  Sn  Sn1  4  0.0639  0.5000  0.7665  1.0
  Hg  Hg2  8  0.1261  0.1876  0.5677  1.0
  Hg  Hg3  4  0.0000  0.1806  0.0000  1.0
  Hg  Hg4  4  0.1795  0.5000  0.3019  1.0
]