data_[Zn2Se12I4]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Zn  1.6500  1.3500  0.8800
  Se  2.5500  1.1500  1.0133
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [8.9781]
_cell_length_b [14.0989]
_cell_length_c [4.3922]
_cell_angle_alpha [90.0000]
_cell_angle_beta [92.8731]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Zn(Se3I)2]
_chemical_formula_sum '[Zn2 Se12 I4]'
_cell_volume [555.2791]
_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
[
  Zn  Zn0  2  0.0000  0.0000  0.0000  1.0
  Se  Se1  8  0.1216  0.3652  0.1176  1.0
  Se  Se2  4  0.2205  0.5000  0.8521  1.0
  I  I3  4  0.0000  0.1415  0.5000  1.0
]