data_[Tl7Cd4Hg1]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Cd  1.6900  1.5500  1.0900
  Hg  2.0000  1.5000  1.2450
]
_symmetry_space_group_name_H-M [P-3m1]
_cell_length_a [3.5895]
_cell_length_b [3.5895]
_cell_length_c [30.6391]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [164]
_chemical_formula_structural [Tl7Cd4Hg]
_chemical_formula_sum '[Tl7 Cd4 Hg1]'
_cell_volume [341.8876]
_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  2  0.0000  0.0000  0.2536  1
  Tl  Tl1  2  0.3333  0.6667  0.1623  1
  Tl  Tl2  2  0.3333  0.6667  0.4166  1
  Tl  Tl3  1  0.0000  0.0000  0.0000  1
  Cd  Cd4  2  0.3333  0.6667  0.6648  1
  Cd  Cd5  2  0.3333  0.6667  0.9190  1
  Hg  Hg6  1  0.0000  0.0000  0.5000  1
]