data_[Cu8Hg12Te16]
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 [C2/c]
_cell_length_a [15.5695]
_cell_length_b [8.9185]
_cell_length_c [7.7645]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.3860]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [15]
_chemical_formula_structural [Cu2Hg3Te4]
_chemical_formula_sum '[Cu8 Hg12 Te16]'
_cell_volume [1077.8392]
_cell_formula_units_Z [4]
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  8  0.2153  0.3623  0.5716  1.0
  Hg  Hg1  8  0.1121  0.1369  0.0660  1.0
  Hg  Hg2  4  0.0000  0.4320  0.7500  1.0
  Te  Te3  8  0.1132  0.1547  0.4299  1.0
  Te  Te4  8  0.1612  0.4045  0.8836  1.0
]