data_[Ca4Tl10Hg24]
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 [10.1581]
_cell_length_b [10.3715]
_cell_length_c [10.5190]
_cell_angle_alpha [90.0000]
_cell_angle_beta [107.1033]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Ca2Tl5Hg12]
_chemical_formula_sum '[Ca4 Tl10 Hg24]'
_cell_volume [1059.2230]
_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  4  0.0000  0.2557  0.0000  1.0
  Tl  Tl1  4  0.1662  0.5000  0.5987  1.0
  Tl  Tl2  4  0.2315  0.5000  0.9517  1.0
  Tl  Tl3  2  0.0000  0.0000  0.5000  1.0
  Hg  Hg4  8  0.1103  0.2606  0.3869  1.0
  Hg  Hg5  8  0.1891  0.2255  0.7935  1.0
  Hg  Hg6  4  0.0246  0.0000  0.1916  1.0
  Hg  Hg7  4  0.0979  0.5000  0.2156  1.0
]