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 [7.0525]
_cell_length_b [7.0525]
_cell_length_c [24.1417]
_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 [1039.8919]
_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  0.0017  0.3413  0.1376  1.0
  Hg  Hg1  6  0.0000  0.0000  0.3346  1.0
  Te  Te2  18  0.0027  0.3297  0.9120  1.0
]