data_[Tl4Ni2Cl16]
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
  Cl  3.1600  1.0000  0.7800
]
_symmetry_space_group_name_H-M [C2/m]
_cell_length_a [13.7627]
_cell_length_b [6.7411]
_cell_length_c [9.4043]
_cell_angle_alpha [90.0000]
_cell_angle_beta [109.4079]
_cell_angle_gamma [90.0000]
_symmetry_Int_Tables_number [12]
_chemical_formula_structural [Tl2NiCl8]
_chemical_formula_sum '[Tl4 Ni2 Cl16]'
_cell_volume [822.9087]
_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  0.2361  0.0000  0.3214  1.0
  Ni  Ni1  2  0.0000  0.0000  0.0000  1.0
  Cl  Cl2  8  0.0989  0.2318  0.1342  1.0
  Cl  Cl3  4  0.1028  0.5000  0.7220  1.0
  Cl  Cl4  4  0.2012  0.0000  0.5595  1.0
]