data_[Cd8Hg4Te12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Hg  2.0000  1.5000  1.2450
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Cmc2_1]
_cell_length_a [14.0264]
_cell_length_b [8.0779]
_cell_length_c [7.6646]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [36]
_chemical_formula_structural [Cd2HgTe3]
_chemical_formula_sum '[Cd8 Hg4 Te12]'
_cell_volume [868.4258]
_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
[
  Cd  Cd0  8  0.1674  0.1606  0.9823  1
  Hg  Hg1  4  0.0000  0.3413  0.4828  1
  Te  Te2  8  0.1668  0.1715  0.3560  1
  Te  Te3  4  0.0000  0.3260  0.8577  1
]