data_[Cd2Ga12Te20]
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
  Te  2.1000  1.4000  1.2933
]
_symmetry_space_group_name_H-M [C2]
_cell_length_a [13.7469]
_cell_length_b [6.1704]
_cell_length_c [13.3828]
_cell_angle_alpha [90.0000]
_cell_angle_beta [91.1590]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [5]
_chemical_formula_structural [Cd(Ga3Te5)2]
_chemical_formula_sum '[Cd2 Ga12 Te20]'
_cell_volume [1134.9609]
_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  0.1003  0.5000  1.0
  Ga  Ga1  4  0.0978  0.0946  0.1985  1.0
  Ga  Ga2  4  0.1962  0.0899  0.8988  1.0
  Ga  Ga3  4  0.2016  0.5972  0.3997  1.0
  Te  Te4  4  0.0436  0.3818  0.3368  1.0
  Te  Te5  4  0.0508  0.8441  0.8439  1.0
  Te  Te6  4  0.1449  0.3622  0.0457  1.0
  Te  Te7  4  0.1532  0.8155  0.5649  1.0
  Te  Te8  4  0.2411  0.3645  0.7488  1.0
]