data_[Tl1Hg2Sb1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Hg  2.0000  1.5000  1.2450
  Sb  2.0500  1.4500  0.8300
]
_symmetry_space_group_name_H-M [P4mm]
_cell_length_a [3.2925]
_cell_length_b [3.2925]
_cell_length_c [11.3647]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [99]
_chemical_formula_structural [TlHg2Sb]
_chemical_formula_sum '[Tl1 Hg2 Sb1]'
_cell_volume [123.1974]
_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
[
  Tl  Tl0  1  0.5000  0.5000  0.7373  1.0
  Hg  Hg1  1  0.0000  0.0000  0.0039  1.0
  Hg  Hg2  1  0.5000  0.5000  0.2491  1.0
  Sb  Sb3  1  0.0000  0.0000  0.5097  1.0
]