data_[Ca2Tl8Hg14]
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 [13.4654]
_cell_length_b [6.5069]
_cell_length_c [9.7786]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.6675]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaTl4Hg7]
_chemical_formula_sum '[Ca2 Tl8 Hg14]'
_cell_volume [736.9522]
_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  0.0000  0.0000  1.0
  Tl  Tl1  4  0.0003  0.5000  0.3314  1.0
  Tl  Tl2  4  0.2459  0.0000  0.6670  1.0
  Hg  Hg3  4  0.0011  0.0000  0.3333  1.0
  Hg  Hg4  4  0.2463  0.0000  0.0010  1.0
  Hg  Hg5  4  0.2474  0.0000  0.3329  1.0
  Hg  Hg6  2  0.0000  0.5000  0.0000  1.0
]