data_[Tl36In3Hg21]
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 [R-3]
_cell_length_a [13.5193]
_cell_length_b [13.5193]
_cell_length_c [11.1976]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Tl12InHg7]
_chemical_formula_sum '[Tl36 In3 Hg21]'
_cell_volume [1772.3953]
_cell_formula_units_Z [3]
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  18  0.0166  0.2665  0.5215  1.0
  Tl  Tl1  18  0.0602  0.1697  0.2476  1.0
  In  In2  3  0.0000  0.0000  0.0000  1.0
  Hg  Hg3  18  0.0556  0.5048  0.6230  1.0
  Hg  Hg4  3  0.0000  0.0000  0.5000  1.0
]