data_[Ba8Tl26Hg6]
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 [Cm]
_cell_length_a [12.6672]
_cell_length_b [5.2953]
_cell_length_c [20.1795]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.6488]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [Ba4Tl13Hg3]
_chemical_formula_sum '[Ba8 Tl26 Hg6]'
_cell_volume [1330.2632]
_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  2  0.1776  0.0000  0.3518  1.0
  Ba  Ba1  2  0.1792  0.5000  0.8533  1.0
  Ba  Ba2  2  0.3222  0.0000  0.1481  1.0
  Ba  Ba3  2  0.3226  0.5000  0.6461  1.0
  Tl  Tl4  2  0.0305  0.5000  0.6658  1.0
  Tl  Tl5  2  0.0308  0.0000  0.1671  1.0
  Tl  Tl6  2  0.1058  0.5000  0.0627  1.0
  Tl  Tl7  2  0.1105  0.0000  0.5626  1.0
  Tl  Tl8  2  0.1248  0.5000  0.4764  1.0
  Tl  Tl9  2  0.1280  0.0000  0.9778  1.0
  Tl  Tl10  2  0.3641  0.0000  0.7759  1.0
  Tl  Tl11  2  0.3729  0.0000  0.5227  1.0
  Tl  Tl12  2  0.3741  0.5000  0.0241  1.0
  Tl  Tl13  2  0.3891  0.0000  0.9389  1.0
  Tl  Tl14  2  0.3943  0.5000  0.4372  1.0
  Tl  Tl15  2  0.4689  0.0000  0.3324  1.0
  Tl  Tl16  2  0.4752  0.5000  0.8328  1.0
  Hg  Hg17  2  0.1294  0.0000  0.7249  1.0
  Hg  Hg18  2  0.1343  0.5000  0.2247  1.0
  Hg  Hg19  2  0.3658  0.5000  0.2747  1.0
]