data_[Ca2Tl14Hg8]
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 [13.2597]
_cell_length_b [6.4070]
_cell_length_c [10.1101]
_cell_angle_alpha [90.0000]
_cell_angle_beta [120.7041]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [CaTl7Hg4]
_chemical_formula_sum '[Ca2 Tl14 Hg8]'
_cell_volume [738.4962]
_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
  Tl  Tl1  4  0.0058  0.0000  0.3429  1
  Tl  Tl2  4  0.2336  0.5000  0.6497  1
  Tl  Tl3  4  0.2384  0.5000  0.9936  1
  Tl  Tl4  2  0.0000  0.5000  0.0000  1
  Hg  Hg5  4  0.0059  0.5000  0.3310  1
  Hg  Hg6  4  0.2475  0.5000  0.3250  1
]