data_[Ba3Tl2In1Hg6]
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
  In  1.7800  1.5500  0.9400
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [6.6327]
_cell_length_b [6.6327]
_cell_length_c [10.4303]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Ba3Tl2InHg6]
_chemical_formula_sum '[Ba3 Tl2 In1 Hg6]'
_cell_volume [397.3751]
_cell_formula_units_Z [1]
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  0.3333  0.6667  0.3827  1.0
  Ba  Ba1  1  0.0000  0.0000  0.0000  1.0
  Tl  Tl2  2  0.3333  0.6667  0.0123  1.0
  In  In3  1  0.0000  0.0000  0.5000  1.0
  Hg  Hg4  6  0.1778  0.3555  0.7288  1.0
]