data_[Cd1Tc1I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  Tc  1.9000  1.3500  0.7417
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P312]
_cell_length_a [7.3782]
_cell_length_b [7.3782]
_cell_length_c [18.2567]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [149]
_chemical_formula_structural [CdTcI6]
_chemical_formula_sum '[Cd1 Tc1 I6]'
_cell_volume [860.7048]
_cell_formula_units_Z [1]
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  1  0.6667  0.3333  0.5000  1
  Tc  Tc1  1  0.0000  0.0000  0.5000  1
  I  I2  6  0.3061  0.0116  0.5892  1
]