data_[Cu18Hg6Te18]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cu  1.9000  1.3500  0.8200
  Hg  2.0000  1.5000  1.2450
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [R-3]
_cell_length_a [7.0767]
_cell_length_b [7.0767]
_cell_length_c [24.1703]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [148]
_chemical_formula_structural [Cu3HgTe3]
_chemical_formula_sum '[Cu18 Hg6 Te18]'
_cell_volume [1048.2667]
_cell_formula_units_Z [6]
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
[
  Cu  Cu0  18  0.0016  0.3416  0.1378  1
  Hg  Hg1  6  0.0000  0.0000  0.3344  1
  Te  Te2  18  0.0030  0.3397  0.5782  1
]