data_[Ba12Tl2Hg10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ba  0.8900  2.1500  1.4900
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [Immm]
_cell_length_a [5.9490]
_cell_length_b [8.5096]
_cell_length_c [17.8616]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [71]
_chemical_formula_structural [Ba6TlHg5]
_chemical_formula_sum '[Ba12 Tl2 Hg10]'
_cell_volume [904.2155]
_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
[
  Ba  Ba0  8  0.0000  0.2514  0.1678  1
  Ba  Ba1  4  0.0000  0.2465  0.5000  1
  Tl  Tl2  2  0.0000  0.0000  0.0000  1
  Hg  Hg3  4  0.0000  0.0000  0.3341  1
  Hg  Hg4  4  0.0000  0.5000  0.3365  1
  Hg  Hg5  2  0.0000  0.5000  0.0000  1
]