data_[Tl4Ni2I10]
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
]
_symmetry_space_group_name_H-M [I4mm]
_cell_length_a [8.2996]
_cell_length_b [8.2996]
_cell_length_c [9.2438]
_cell_angle_alpha [90.0000]
_cell_angle_beta [90.0000]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [107]
_chemical_formula_structural [Tl2NiI5]
_chemical_formula_sum '[Tl4 Ni2 I10]'
_cell_volume [636.7535]
_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  0.5000  0.2561  1.0
  Ni  Ni1  2  0.0000  0.0000  0.9812  1.0
  I  I2  8  0.2185  0.2185  0.0216  1.0
  I  I3  2  0.0000  0.0000  0.6982  1.0
]