data_[Tl4In4Hg4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  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 [Cm]
_cell_length_a [11.9435]
_cell_length_b [5.2464]
_cell_length_c [6.5618]
_cell_angle_alpha [90.0000]
_cell_angle_beta [122.8429]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [8]
_chemical_formula_structural [TlInHg]
_chemical_formula_sum '[Tl4 In4 Hg4]'
_cell_volume [345.4475]
_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
[
  Tl  Tl0  2  0.1391  0.5000  0.7841  1.0
  Tl  Tl1  2  0.2739  0.0000  0.6084  1.0
  In  In2  2  0.1040  0.5000  0.2477  1.0
  In  In3  2  0.4821  0.5000  0.9496  1.0
  Hg  Hg4  2  0.3084  0.0000  0.1460  1.0
  Hg  Hg5  2  0.4379  0.5000  0.4388  1.0
]