data_[Cd2Ga8Hg2Te16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Ga  1.8100  1.3000  0.7600
  Hg  2.0000  1.5000  1.2450
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [14.1996]
_cell_length_b [6.0527]
_cell_length_c [12.1233]
_cell_angle_alpha [90.0000]
_cell_angle_beta [115.3394]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [CdGa4HgTe8]
_chemical_formula_sum '[Cd2 Ga8 Hg2 Te16]'
_cell_volume [941.7093]
_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
[
  Cd  Cd0  2  0.0000  1.0000  0.5000  1.0
  Ga  Ga1  4  0.2500  0.9994  0.3749  1.0
  Ga  Ga2  4  0.2500  0.5006  0.1249  1.0
  Hg  Hg3  2  0.0000  0.0005  0.0000  1.0
  Te  Te4  4  0.1245  0.2777  0.4231  1.0
  Te  Te5  4  0.1245  0.2800  0.9226  1.0
  Te  Te6  4  0.1246  0.7205  0.2019  1.0
  Te  Te7  4  0.1248  0.7214  0.7013  1.0
]