data_[Ca2Tl4Hg12]
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 [8.3321]
_cell_length_b [9.1876]
_cell_length_c [6.3335]
_cell_angle_alpha [90.0000]
_cell_angle_beta [95.9705]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca(TlHg3)2]
_chemical_formula_sum '[Ca2 Tl4 Hg12]'
_cell_volume [482.2163]
_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  0.0000  1
  Tl  Tl1  4  0.1590  0.5000  0.6708  1
  Hg  Hg2  8  0.1699  0.3323  0.1692  1
  Hg  Hg3  4  0.0000  0.1655  0.5000  1
]