data_[Ti3Hg3Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Hg  2.0000  1.5000  1.2450
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [R3m]
_cell_length_a [3.7370]
_cell_length_b [3.7370]
_cell_length_c [30.0275]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [160]
_chemical_formula_structural [TiHgTe2]
_chemical_formula_sum '[Ti3 Hg3 Te6]'
_cell_volume [363.1593]
_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
[
  Ti  Ti0  3  0.0000  0.0000  0.7547  1.0
  Hg  Hg1  3  0.0000  0.0000  0.9237  1.0
  Te  Te2  3  0.0000  0.0000  0.1464  1.0
  Te  Te3  3  0.0000  0.0000  0.3632  1.0
]