data_[Na4In4I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  In  1.7800  1.5500  0.9400
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [P2_1/c]
_cell_length_a [8.4116]
_cell_length_b [7.3365]
_cell_length_c [16.0183]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8433]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [14]
_chemical_formula_structural [NaInI3]
_chemical_formula_sum '[Na4 In4 I12]'
_cell_volume [910.9818]
_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  0.1853  0.0345  0.6606  1
  In  In1  4  0.3583  0.5711  0.9283  1
  I  I2  4  0.1265  0.1854  0.3128  1
  I  I3  4  0.1349  0.7393  0.4915  1
  I  I4  4  0.4802  0.7042  0.3223  1
]