data_[Na2Sr4Se12I2]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Na  0.9300  1.8000  1.1600
  Sr  0.9500  2.0000  1.3200
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [I4/m]
_cell_length_a [7.2804]
_cell_length_b [7.2804]
_cell_length_c [11.7659]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [87]
_chemical_formula_structural [NaSr2Se6I]
_chemical_formula_sum '[Na2 Sr4 Se12 I2]'
_cell_volume [623.6408]
_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  0.5000  1
  Sr  Sr1  4  0.0000  0.5000  0.2500  1
  Se  Se2  8  0.1092  0.3799  0.5000  1
  Se  Se3  4  0.0000  0.0000  0.2386  1
  I  I4  2  0.0000  0.0000  0.0000  1
]