data_[Tl3Sn3Hg3Se3]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Sn  1.9600  1.4500  0.8300
  Hg  2.0000  1.5000  1.2450
  Se  2.5500  1.1500  1.0133
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.9999]
_cell_length_b [3.9999]
_cell_length_c [26.7450]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TlSnHgSe]
_chemical_formula_sum '[Tl3 Sn3 Hg3 Se3]'
_cell_volume [370.5738]
_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  3  0.0000  0.0000  0.3054  1.0
  Sn  Sn1  3  0.0000  0.0000  0.4583  1.0
  Hg  Hg2  3  0.0000  0.0000  0.8814  1.0
  Se  Se3  3  0.0000  0.0000  0.7293  1.0
]