data_[Na4As4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  As  2.1800  1.1500  0.6600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [5.5293]
_cell_length_b [8.8222]
_cell_length_c [18.5504]
_cell_angle_alpha [90.0000]
_cell_angle_beta [97.3768]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaAsI3]
_chemical_formula_sum '[Na4 As4 I12]'
_cell_volume [897.3989]
_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  0.3307  0.1768  0.7563  1.0
  As  As1  4  0.3322  0.5790  0.9679  1.0
  I  I2  4  0.1650  0.5157  0.7402  1.0
  I  I3  4  0.2536  0.7253  0.0854  1.0
  I  I4  4  0.3806  0.2277  0.0851  1.0
]