data_[Na4H4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  H  2.2000  0.2500  0.0000
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [9.4415]
_cell_length_b [8.4065]
_cell_length_c [13.2171]
_cell_angle_alpha [90.0000]
_cell_angle_beta [123.3487]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaHI3]
_chemical_formula_sum '[Na4 H4 I12]'
_cell_volume [876.3026]
_cell_formula_units_Z [4]
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  4  0.2445  0.0514  0.6422  1.0
  H  H1  4  0.3504  0.7190  0.3096  1.0
  I  I2  4  0.0855  0.7323  0.7164  1.0
  I  I3  4  0.0920  0.7443  0.9678  1.0
  I  I4  4  0.4411  0.1474  0.1275  1.0
]