data_[Cu4Hg2Te2I16]
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
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [14.6441]
_cell_length_b [8.4758]
_cell_length_c [7.5105]
_cell_angle_alpha [90.0000]
_cell_angle_beta [100.3096]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Cu2HgTeI8]
_chemical_formula_sum '[Cu4 Hg2 Te2 I16]'
_cell_volume [917.1595]
_cell_formula_units_Z [2]
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  4  0.1707  0.5000  0.0715  1.0
  Hg  Hg1  2  0.0000  0.5000  0.5000  1.0
  Te  Te2  2  0.0000  0.0000  0.0000  1.0
  I  I3  8  0.1044  0.2605  0.2270  1.0
  I  I4  4  0.1525  0.0000  0.7808  1.0
  I  I5  4  0.1654  0.5000  0.7260  1.0
]