data_[Cd8As2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Cd  1.6900  1.5500  1.0900
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [Pmn2_1]
_cell_length_a [9.1634]
_cell_length_b [9.9684]
_cell_length_c [7.5383]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [31]
_chemical_formula_structural [Cd4AsI3]
_chemical_formula_sum '[Cd8 As2 I6]'
_cell_volume [688.5800]
_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  4  0.2182  0.6469  0.9306  1.0
  Cd  Cd1  2  0.0000  0.8742  0.3128  1.0
  Cd  Cd2  2  0.0000  0.9278  0.6623  1.0
  As  As3  2  0.0000  0.8144  0.9769  1.0
  I  I4  4  0.2346  0.3732  0.0456  1.0
  I  I5  2  0.0000  0.2532  0.5803  1.0
]