data_[Ca12Tl3Hg3Pb6]
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
  Pb  2.3300  1.8000  1.1225
]
_symmetry_space_group_name_H-M [R-3m]
_cell_length_a [5.5262]
_cell_length_b [5.5262]
_cell_length_c [27.1446]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [166]
_chemical_formula_structural [Ca4TlHgPb2]
_chemical_formula_sum '[Ca12 Tl3 Hg3 Pb6]'
_cell_volume [717.8999]
_cell_formula_units_Z [3]
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  6  0.0000  0.0000  0.1270  1.0
  Ca  Ca1  6  0.0000  0.0000  0.3771  1.0
  Tl  Tl2  3  0.0000  0.0000  0.0000  1.0
  Hg  Hg3  3  -0.0000  -0.0000  0.5000  1.0
  Pb  Pb4  6  0.0000  0.0000  0.2513  1.0
]