data_[Ti2Zn2I12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Ti  1.5400  1.4000  0.8517
  Zn  1.6500  1.3500  0.8800
  I  2.6600  1.4000  1.2733
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [7.1542]
_cell_length_b [13.6046]
_cell_length_c [7.1595]
_cell_angle_alpha [90.0000]
_cell_angle_beta [112.8398]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [TiZnI6]
_chemical_formula_sum '[Ti2 Zn2 I12]'
_cell_volume [642.1988]
_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
[
  Ti  Ti0  2  0.0000  0.5000  0.5000  1
  Zn  Zn1  2  0.0000  0.0000  0.0000  1
  I  I2  8  0.2459  0.1446  0.2467  1
  I  I3  4  0.2258  0.5000  0.2733  1
]