data_[Ta2Cd1Se4I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ta  1.5000  1.4500  0.8200
  Cd  1.6900  1.5500  1.0900
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P3m1]
_cell_length_a [3.6477]
_cell_length_b [3.6477]
_cell_length_c [22.3996]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [120.0000]
_symmetry_Int_Tables_number [156]
_chemical_formula_structural [Ta2Cd(Se2I)2]
_chemical_formula_sum '[Ta2 Cd1 Se4 I2]'
_cell_volume [258.1087]
_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
[
  Ta  Ta0  1  0.0000  0.0000  0.9712  1
  Ta  Ta1  1  0.6667  0.3333  0.6606  1
  Cd  Cd2  1  0.0000  0.0000  0.3272  1
  Se  Se3  1  0.0000  0.0000  0.5879  1
  Se  Se4  1  0.0000  0.0000  0.7330  1
  Se  Se5  1  0.6667  0.3333  0.0440  1
  Se  Se6  1  0.6667  0.3333  0.8989  1
  I  I7  1  0.6667  0.3333  0.2348  1
  I  I8  1  0.6667  0.3333  0.4195  1
]