data_[Na2B4I16]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  B  2.0400  0.8500  0.4100
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.9151]
_cell_length_b [12.2863]
_cell_length_c [6.8407]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.7445]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Na(BI4)2]
_chemical_formula_sum '[Na2 B4 I16]'
_cell_volume [1078.5760]
_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  0.0000  0.0000  0.0000  1.0
  B  B1  4  0.2068  0.0000  0.7322  1.0
  I  I2  8  0.1238  0.1505  0.7734  1.0
  I  I3  4  0.1332  0.5000  0.0032  1.0
  I  I4  4  0.2240  0.0000  0.4202  1.0
]