data_[Ba1Tl1Hg2]
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 [P2/m]
_cell_length_a [4.0986]
_cell_length_b [4.2218]
_cell_length_c [7.6057]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.9237]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [10]
_chemical_formula_structural [BaTlHg2]
_chemical_formula_sum '[Ba1 Tl1 Hg2]'
_cell_volume [131.4356]
_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  1  0.5000  0.5000  0.0000  1.0
  Tl  Tl1  1  0.5000  0.5000  0.5000  1.0
  Hg  Hg2  2  0.0217  0.0000  0.2725  1.0
]