data_[Tl4Ni4I2O12]
loop_
 _atom_type_symbol
 _atom_type_electronegativity
 _atom_type_radius
 _atom_type_ionic_radius
[
  Tl  1.6200  1.9000  1.3325
  Ni  1.9100  1.3500  0.7400
  I  2.6600  1.4000  1.2733
  O  3.4400  0.6000  1.2600
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [5.4506]
_cell_length_b [9.3798]
_cell_length_c [6.9290]
_cell_angle_alpha [90.0000]
_cell_angle_beta [108.5410]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2Ni2IO6]
_chemical_formula_sum '[Tl4 Ni4 I2 O12]'
_cell_volume [335.8598]
_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
[
  Tl  Tl0  4  0.0000  0.1724  0.0000  1
  Ni  Ni1  4  0.0000  0.3333  0.5000  1
  I  I2  2  0.0000  0.0000  0.5000  1
  O  O3  8  0.2247  0.1614  0.6626  1
  O  O4  4  0.2436  0.5000  0.6609  1
]