data_[Na2Se2I6]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P-1]
_cell_length_a [6.1953]
_cell_length_b [8.4945]
_cell_length_c [10.4068]
_cell_angle_alpha [68.7607]
_cell_angle_beta [73.3182]
_cell_angle_gamma [78.1044]
_symmetry_Int_Tables_number [2]
_chemical_formula_structural [NaSeI3]
_chemical_formula_sum '[Na2 Se2 I6]'
_cell_volume [485.7743]
_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
[
  Na  Na0  2  0.1750  0.6286  0.5714  1.0
  Se  Se1  2  0.1590  0.9552  0.9187  1.0
  I  I2  2  0.0272  0.9892  0.6394  1.0
  I  I3  2  0.3515  0.4505  0.3371  1.0
  I  I4  2  0.3705  0.2287  0.8165  1.0
]