data_[Ca8Tl8Hg20]
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 [Ima2]
_cell_length_a [20.9888]
_cell_length_b [5.7036]
_cell_length_c [8.6765]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [46]
_chemical_formula_structural [Ca2Tl2Hg5]
_chemical_formula_sum '[Ca8 Tl8 Hg20]'
_cell_volume [1038.6719]
_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  8  0.1074  0.5722  0.9699  1.0
  Tl  Tl1  4  0.0000  0.0000  0.1588  1.0
  Tl  Tl2  4  0.2500  0.6191  0.2601  1.0
  Hg  Hg3  8  0.0721  0.0555  0.8137  1.0
  Hg  Hg4  8  0.1614  0.0590  0.1248  1.0
  Hg  Hg5  4  0.2500  0.1302  0.4283  1.0
]