data_[Ca12Sn12Hg4]
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 [11.5655]
_cell_length_b [4.8359]
_cell_length_c [15.4040]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.7774]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca3Sn3Hg]
_chemical_formula_sum '[Ca12 Sn12 Hg4]'
_cell_volume [815.6808]
_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  0.0309  0.5000  0.3783  1
  Ca  Ca1  4  0.1001  0.5000  0.9233  1
  Ca  Ca2  4  0.2317  0.5000  0.2246  1
  Sn  Sn3  4  0.0127  0.0000  0.2258  1
  Sn  Sn4  4  0.1174  0.0000  0.0747  1
  Sn  Sn5  4  0.1346  0.0000  0.5373  1
  Hg  Hg6  4  0.2420  0.0000  0.3762  1
]