data_[Ca16Tl8Hg24]
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 [Fmmm]
_cell_length_a [7.1624]
_cell_length_b [10.1496]
_cell_length_c [17.7061]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [69]
_chemical_formula_structural [Ca2TlHg3]
_chemical_formula_sum '[Ca16 Tl8 Hg24]'
_cell_volume [1287.1663]
_cell_formula_units_Z [8]
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  0.2477  0.0000  0.0000  1.0
  Ca  Ca1  8  0.2500  0.2500  0.2500  1.0
  Tl  Tl2  8  0.0000  0.0000  0.3337  1.0
  Hg  Hg3  16  0.0000  0.2481  0.0823  1.0
  Hg  Hg4  8  0.0000  0.0000  0.1653  1.0
]