data_[Ba4Tl12Hg4]
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 [Pnma]
_cell_length_a [10.2106]
_cell_length_b [5.3447]
_cell_length_c [12.2491]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [62]
_chemical_formula_structural [BaTl3Hg]
_chemical_formula_sum '[Ba4 Tl12 Hg4]'
_cell_volume [668.4649]
_cell_formula_units_Z [4]
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  4  0.2228  0.7500  0.5030  1.0
  Tl  Tl1  4  0.0852  0.7500  0.8764  1.0
  Tl  Tl2  4  0.0931  0.7500  0.1488  1.0
  Tl  Tl3  4  0.1011  0.2500  0.3290  1.0
  Hg  Hg4  4  0.0959  0.2500  0.6521  1.0
]