data_[Ca2Tl12Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ca  1.0000  1.8000  1.1400
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [11.7507]
_cell_length_b [5.5178]
_cell_length_c [9.9487]
_cell_angle_alpha [90.0000]
_cell_angle_beta [125.6060]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca(Tl3Hg)2]
_chemical_formula_sum '[Ca2 Tl12 Hg4]'
_cell_volume [524.4569]
_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  2  0.0000  0.0000  0.5000  1
  Tl  Tl1  4  0.0068  0.0000  0.1657  1
  Tl  Tl2  4  0.1638  0.5000  0.4264  1
  Tl  Tl3  4  0.1721  0.5000  0.0888  1
  Hg  Hg4  4  0.1622  0.5000  0.7497  1
]