data_[Na10I10]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P1]
_cell_length_a [9.0630]
_cell_length_b [21.8103]
_cell_length_c [21.8103]
_cell_angle_alpha [120.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [1]
_chemical_formula_structural [NaI]
_chemical_formula_sum '[Na10 I10]'
_cell_volume [3733.6043]
_cell_formula_units_Z [10]
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  1  0.0616  0.8612  0.3750  1
  Na  Na1  1  0.1242  0.0816  0.4336  1
  Na  Na2  1  0.3210  0.2513  0.6001  1
  Na  Na3  1  0.3310  0.9969  0.5457  1
  Na  Na4  1  0.3887  0.8024  0.5414  1
  Na  Na5  1  0.5616  0.0882  0.4363  1
  Na  Na6  1  0.6242  0.8676  0.3762  1
  Na  Na7  1  0.8209  0.7677  0.4706  1
  Na  Na8  1  0.8310  0.0302  0.5548  1
  Na  Na9  1  0.8892  0.2516  0.6615  1
  I  I10  1  0.1089  0.8755  0.5252  1
  I  I11  1  0.1093  0.3600  0.6959  1
  I  I12  1  0.1123  0.1197  0.5948  1
  I  I13  1  0.3345  0.1886  0.4381  1
  I  I14  1  0.3411  0.9495  0.3805  1
  I  I15  1  0.6087  0.1585  0.6012  1
  I  I16  1  0.6092  0.6970  0.5178  1
  I  I17  1  0.6121  0.9165  0.5403  1
  I  I18  1  0.8343  0.7465  0.3197  1
  I  I19  1  0.8411  0.9895  0.3912  1
]