data_[Cd2Ge2Te6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Ge  2.0100  1.2500  0.7700
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [Pnc2]
_cell_length_a [19.1114]
_cell_length_b [4.2691]
_cell_length_c [15.5459]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [30]
_chemical_formula_structural [CdGeTe3]
_chemical_formula_sum '[Cd2 Ge2 Te6]'
_cell_volume [1268.3789]
_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  0.5000  0.0000  0.9964  1
  Ge  Ge1  2  0.5000  0.0000  0.7856  1
  Te  Te2  4  0.3924  0.1262  0.8811  1
  Te  Te3  2  0.5000  0.0000  0.1787  1
]