data_[Ca2Tl6Hg8]
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 [Immm]
_cell_length_a [4.2749]
_cell_length_b [5.3090]
_cell_length_c [19.9312]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [CaTl3Hg4]
_chemical_formula_sum '[Ca2 Tl6 Hg8]'
_cell_volume [452.3480]
_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  0.5000  0.0000  1.0
  Tl  Tl1  4  0.0000  0.0000  0.1358  1.0
  Tl  Tl2  2  0.0000  0.5000  0.5000  1.0
  Hg  Hg3  4  0.0000  0.0000  0.3783  1.0
  Hg  Hg4  4  0.0000  0.5000  0.2423  1.0
]