data_[Tl16In2Hg4]
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 [C2/m]
_cell_length_a [16.5026]
_cell_length_b [7.0433]
_cell_length_c [6.4019]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.2422]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl8InHg2]
_chemical_formula_sum '[Tl16 In2 Hg4]'
_cell_volume [706.7121]
_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
[
  Tl  Tl0  8  0.0792  0.2611  0.4160  1.0
  Tl  Tl1  4  0.1187  0.5000  0.9688  1.0
  Tl  Tl2  4  0.2421  0.0000  0.3802  1.0
  In  In3  2  0.0000  0.0000  0.0000  1.0
  Hg  Hg4  4  0.1701  0.0000  0.8569  1.0
]